1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 400422
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(n2nccc2)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)n1cccn1)C1CCCC1)C)C
• InChI: InChI=1S/C27H33N5O3/c1-19(2)16-30(3)27(35)24-18-31(21-9-4-5-10-21)17-23(25(24)33)26(34)28-15-20-8-6-11-22(14-20)32-13-7-12-29-32/h6-8,11-14,17-19,21H,4-5,9-10,15-16H2,1-3H3,(H,28,34)
• InChIKey: UWALCQNXYLACKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-N'-[3-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.143849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2976675
• LogD (pH = 7.4): 3.2977247
• Log P: 3.2977254
• 摩尔折射率: 136.5259 cm^3
• 极化性: 52.234947 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -7.35
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 7