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

• ChemBase编号: 536310
• 分子式: C26H30ClN5O3
• 平均质量: 496.0011
• 单一同位素质量: 495.20371753
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C(=O)NC1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C26H30ClN5O3/c27-16-7-10-21-22(13-16)31-23(30-21)11-12-28-25(34)19-14-32(18-8-9-18)15-20(24(19)33)26(35)29-17-5-3-1-2-4-6-17/h7,10,13-15,17-18H,1-6,8-9,11-12H2,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: MFTBDKIWDSUJCV-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-cycloheptyl-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-cycloheptyl-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N'-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.703797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.146963
• LogD (pH = 7.4): 3.296768
• Log P: 3.2991116
• 摩尔折射率: 133.6782 cm^3
• 极化性: 52.468815 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: 2.34
• LOG S: -8.73
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7