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

• ChemBase编号: 362727
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-16(24-29-21-9-5-6-10-22(21)30-24)27-25(33)19-14-31(13-17-7-3-2-4-8-17)15-20(23(19)32)26(34)28-18-11-12-18/h5-6,9-10,14-18H,2-4,7-8,11-13H2,1H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: GGWZQEJMRUJQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.389812
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7877092
• LogD (pH = 7.4): 2.8956404
• Log P: 2.8972626
• 摩尔折射率: 128.7977 cm^3
• 极化性: 50.587723 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: 2.03
• LOG S: -7.72
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7