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

• ChemBase编号: 371169
• 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)NCCn1nc(cc1C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCn1nc(cc1C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H36N6O3/c1-17-13-18(2)33(31-17)11-10-28-27(35)21-15-20(29-24(34)14-19-7-4-5-8-19)16-22-25(21)32(3)26(30-22)23-9-6-12-36-23/h13,15-16,19,23H,4-12,14H2,1-3H3,(H,28,35)(H,29,34)
• InChIKey: NBFZJQPWTMGBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7693436
• LogD (pH = 7.4): 2.7798162
• Log P: 2.779951
• 摩尔折射率: 150.7936 cm^3
• 极化性: 53.541996 Å^3
• 极化表面积: 103.07 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: 2
• Log P: 3.44
• LOG S: -7.93
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8