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

• ChemBase编号: 371121
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: n1(c(nc2c1c(C(=O)N(CCc1c[nH]nc1)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(CCc1c[nH]nc1)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H34N6O3/c1-31(10-9-18-15-27-28-16-18)26(34)20-13-19(29-23(33)12-17-6-3-4-7-17)14-21-24(20)32(2)25(30-21)22-8-5-11-35-22/h13-17,22H,3-12H2,1-2H3,(H,27,28)(H,29,33)
• InChIKey: STOYKZASYHRFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7529292
• LogD (pH = 7.4): 2.7603374
• Log P: 2.7604332
• 摩尔折射率: 136.0117 cm^3
• 极化性: 51.85867 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -6.37
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8