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3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
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ChemBase ID:
323144
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Molecular Formular:
C17H30N4O
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Molecular Mass:
306.4463
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Monoisotopic Mass:
306.2419616
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SMILES and InChIs
SMILES:
N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCc1n[nH]c(c1C)C
Canonical SMILES:
CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1n[nH]c(c1C)C)C
InChI:
InChI=1S/C17H30N4O/c1-11(2)14-9-21(10-16(14)20(5)6)17(22)8-7-15-12(3)13(4)18-19-15/h11,14,16H,7-10H2,1-6H3,(H,18,19)/t14-,16+/m1/s1
InChIKey:
KNIODZVXYDIIGB-ZBFHGGJFSA-N
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Cite this record
CBID:323144 http://www.chembase.cn/molecule-323144.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
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IUPAC Traditional name
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3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]propan-1-one
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Synonyms
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(3R*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.737235
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-1.4692409
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LogD (pH = 7.4)
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0.09117291
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Log P
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1.7648127
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Molar Refractivity
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91.1884 cm3
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Polarizability
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34.765247 Å3
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.99
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LOG S
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-3.13
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent