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2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
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ChemBase ID:
340927
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Molecular Formular:
C19H22N4O
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Molecular Mass:
322.40418
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Monoisotopic Mass:
322.17936134
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SMILES and InChIs
SMILES:
c1(C(C(=O)N(CC#Cc2ccccc2)CC=C)N)c([nH]nc1C)C
Canonical SMILES:
C=CCN(C(=O)C(c1c(C)n[nH]c1C)N)CC#Cc1ccccc1
InChI:
InChI=1S/C19H22N4O/c1-4-12-23(13-8-11-16-9-6-5-7-10-16)19(24)18(20)17-14(2)21-22-15(17)3/h4-7,9-10,18H,1,12-13,20H2,2-3H3,(H,21,22)
InChIKey:
ZTFMFPKYIBGCLG-UHFFFAOYSA-N
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Cite this record
CBID:340927 http://www.chembase.cn/molecule-340927.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
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IUPAC Traditional name
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2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
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Synonyms
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N-allyl-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
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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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14.927885
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.1410586
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LogD (pH = 7.4)
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1.7052492
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Log P
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1.9940457
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Molar Refractivity
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94.8127 cm3
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Polarizability
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36.372986 Å3
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Polar Surface Area
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75.01 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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3.9
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LOG S
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-4.88
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Polar Surface Area
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75.01 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent