2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 726119
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCc1c(n(nc1C)C)C
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1cccnc1)CC1CCCC1)C(=O)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H33N5O2/c1-17-12-24(32)25(26(33)28-15-22-18(2)29-30(4)19(22)3)23(13-20-8-5-6-9-20)31(17)16-21-10-7-11-27-14-21/h7,10-12,14,20H,5-6,8-9,13,15-16H2,1-4H3,(H,28,33)
• InChIKey: KWBALJMTJLKWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.96689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.724524
• LogD (pH = 7.4): 2.7343817
• Log P: 2.7345085
• 摩尔折射率: 144.1288 cm^3
• 极化性: 49.210842 Å^3
• 极化表面积: 80.12 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: 1.71
• LOG S: -6.15
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7