N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 410934
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1nc2c([nH]1)cccc2)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N5O3/c31-23-18(24(32)26-13-22-28-20-9-5-6-10-21(20)29-22)14-30(17-11-12-17)15-19(23)25(33)27-16-7-3-1-2-4-8-16/h5-6,9-10,14-17H,1-4,7-8,11-13H2,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: PNMGRDKJFAMEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N'-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.463369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3322222
• LogD (pH = 7.4): 2.456164
• Log P: 2.458054
• 摩尔折射率: 124.174 cm^3
• 极化性: 48.74691 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -7.35
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6