N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-cyclopropyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 483415
• 分子式: C24H23ClN4O2S
• 平均质量: 466.98302
• 单一同位素质量: 466.12302468
• SMILES: n1(c(c(c(=O)cc1C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C1CC1)Cc1sccc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C24H23ClN4O2S/c1-14-11-20(30)22(23(15-4-5-15)29(14)13-17-3-2-10-32-17)24(31)26-9-8-21-27-18-7-6-16(25)12-19(18)28-21/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H,26,31)(H,27,28)
• InChIKey: XYBXUSXCXGUGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-cyclopropyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-cyclopropyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-cyclopropyl-6-methyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.703956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8988519
• LogD (pH = 7.4): 4.048657
• Log P: 4.0510006
• 摩尔折射率: 128.3927 cm^3
• 极化性: 49.176678 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -7.32
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7