5-(2-cyclopentylacetamido)-N,1-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 573637
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: n1(c(nc2c1c(C(=O)N(CCc1cn(nc1)C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(CCc1cnn(c1)C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H36N6O3/c1-31(11-10-19-16-28-32(2)17-19)27(35)21-14-20(29-24(34)13-18-7-4-5-8-18)15-22-25(21)33(3)26(30-22)23-9-6-12-36-23/h14-18,23H,4-13H2,1-3H3,(H,29,34)
• InChIKey: QFYRBOATUMUEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-N,1-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-N,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(oxolan-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-N,1-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.429001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8766444
• LogD (pH = 7.4): 2.8840141
• Log P: 2.8841093
• 摩尔折射率: 151.2277 cm^3
• 极化性: 53.61834 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.98
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8