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N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
866181
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Molecular Formular:
C22H32N4OS
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Molecular Mass:
400.58068
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Monoisotopic Mass:
400.22968266
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
Canonical SMILES:
CC(Cn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1)C
InChI:
InChI=1S/C22H32N4OS/c1-16(2)13-26-20-7-6-18(24(3)14-17-8-11-28-15-17)12-19(20)21(23-26)22(27)25-9-4-5-10-25/h8,11,15-16,18H,4-7,9-10,12-14H2,1-3H3
InChIKey:
WULAIGRNLHBHJN-UHFFFAOYSA-N
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Cite this record
CBID:866181 http://www.chembase.cn/molecule-866181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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1-isobutyl-N-methyl-3-(1-pyrrolidinylcarbonyl)-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.670862
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LogD (pH = 7.4)
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2.3345504
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Log P
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3.77834
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Molar Refractivity
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127.3748 cm3
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Polarizability
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43.83423 Å3
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Polar Surface Area
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41.37 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.34
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LOG S
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-4.83
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Polar Surface Area
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41.37 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