N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 481475
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cn(c(=O)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(=O)n(c2)C)CC1
• InChI: InChI=1S/C17H22N4O2/c1-12-8-13(2)21(19-12)11-17(6-7-17)10-18-16(23)14-4-5-15(22)20(3)9-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: JMAHHINJZBOZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.398759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2177226
• LogD (pH = 7.4): 0.22070849
• Log P: 0.2207467
• 摩尔折射率: 100.2162 cm^3
• 极化性: 33.25007 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.1
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5