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

• ChemBase编号: 546380
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C27H30N6O2/c1-31(13-12-19-16-29-32(2)17-19)27(35)23-14-21(30-26(34)20-8-4-3-5-9-20)15-24-25(23)33(18-28-24)22-10-6-7-11-22/h3-5,8-9,14-18,22H,6-7,10-13H2,1-2H3,(H,30,34)
• InChIKey: MTLDZIFERHOIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.96
• LOG S: -6.81
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 148.9547 cm^3
• 极化性: 52.17478 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.6135435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6044264
• LogD (pH = 7.4): 3.6678615
• Log P: 3.6687536