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

• ChemBase编号: 335122
• 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)NCc1c(nn(c1)C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1cn(nc1C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H34N6O3/c1-16-18(15-31(2)30-16)14-27-26(34)20-12-19(28-23(33)11-17-7-4-5-8-17)13-21-24(20)32(3)25(29-21)22-9-6-10-35-22/h12-13,15,17,22H,4-11,14H2,1-3H3,(H,27,34)(H,28,33)
• InChIKey: BTHAHHSLCLQFFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.494855
• LogD (pH = 7.4): 2.5030365
• Log P: 2.503142
• 摩尔折射率: 146.1675 cm^3
• 极化性: 51.69755 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 2.83
• LOG S: -7.34
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7