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

• ChemBase编号: 640749
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N(C(c1c(nn(c1C)C)C)C)C
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1cccnc1)CC1CCCC1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C28H37N5O2/c1-18-14-25(34)27(28(35)31(5)20(3)26-19(2)30-32(6)21(26)4)24(15-22-10-7-8-11-22)33(18)17-23-12-9-13-29-16-23/h9,12-14,16,20,22H,7-8,10-11,15,17H2,1-6H3
• InChIKey: PFTCMFIXIYEOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3648612
• LogD (pH = 7.4): 3.3746338
• Log P: 3.3747597
• 摩尔折射率: 153.4443 cm^3
• 极化性: 52.89304 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.33
• LOG S: -5.07
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7