N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 480307
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C25H28ClN5O3/c26-16-6-9-20-21(10-16)30-22(29-20)12-28-25(34)19-14-31(17-7-8-17)13-18(23(19)32)24(33)27-11-15-4-2-1-3-5-15/h6,9-10,13-15,17H,1-5,7-8,11-12H2,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: QRFDHOJSDGUCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N'-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.090463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8197324
• LogD (pH = 7.4): 2.9308279
• Log P: 2.9325428
• 摩尔折射率: 129.1086 cm^3
• 极化性: 50.62927 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -7.39
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7