N5-cycloheptyl-1-cyclopropyl-4-oxo-N3-(propan-2-yl)-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 733488
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C27H39N5O3/c1-17(2)32(16-22-18(3)29-30(5)19(22)4)27(35)24-15-31(21-12-13-21)14-23(25(24)33)26(34)28-20-10-8-6-7-9-11-20/h14-15,17,20-21H,6-13,16H2,1-5H3,(H,28,34)
• InChIKey: IGYMQXAFPGJUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-1-cyclopropyl-4-oxo-N3-(propan-2-yl)-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-1-cyclopropyl-N3-isopropyl-4-oxo-N3-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-1-cyclopropyl-N-isopropyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.963256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8524082
• LogD (pH = 7.4): 2.854454
• Log P: 2.85448
• 摩尔折射率: 148.6452 cm^3
• 极化性: 52.060707 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: 1.54
• LOG S: -5.59
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6