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

• ChemBase编号: 592283
• 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)NCCc1nc2c([nH]1)ccc(c2)Cl)C(=O)NC1CCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C25H28ClN5O3/c26-15-6-9-20-21(12-15)30-22(29-20)10-11-27-24(33)18-13-31(17-7-8-17)14-19(23(18)32)25(34)28-16-4-2-1-3-5-16/h6,9,12-14,16-17H,1-5,7-8,10-11H2,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: BXSUJOQMDCLHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7023942
• LogD (pH = 7.4): 2.852199
• Log P: 2.854543
• 摩尔折射率: 129.0772 cm^3
• 极化性: 50.630756 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: 1.78
• LOG S: -8.43
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7