N5-cycloheptyl-N1,3-dicyclopropyl-4-oxo-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 677814
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)C1CC1)C)C
• InChI: InChI=1S/C27H37N5O3/c1-17-22(18(2)30(3)29-17)16-32(21-12-13-21)27(35)24-15-31(20-10-11-20)14-23(25(24)33)26(34)28-19-8-6-4-5-7-9-19/h14-15,19-21H,4-13,16H2,1-3H3,(H,28,34)
• InChIKey: KZRGEHBQSIXKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-N1,3-dicyclopropyl-4-oxo-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-N1,3-dicyclopropyl-4-oxo-N3-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-N,1-dicyclopropyl-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: 14.896477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5445898
• LogD (pH = 7.4): 2.5466356
• Log P: 2.5466616
• 摩尔折射率: 146.689 cm^3
• 极化性: 51.337624 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: 1.06
• LOG S: -5.79
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 7