N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 551666
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c1-30(16-19-8-10-22(11-9-19)32-15-5-14-28-32)27(35)24-18-31(21-12-13-21)17-23(25(24)33)26(34)29-20-6-3-2-4-7-20/h5,8-11,14-15,17-18,20-21H,2-4,6-7,12-13,16H2,1H3,(H,29,34)
• InChIKey: PHFZLEMMQRTPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N'-cyclohexyl-1-cyclopropyl-N-methyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.165794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9634976
• LogD (pH = 7.4): 2.9635546
• Log P: 2.9635553
• 摩尔折射率: 134.5939 cm^3
• 极化性: 51.50727 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.93
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 7