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

• ChemBase编号: 339434
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C25H26N6O2/c32-24(18-6-2-1-3-7-18)30-19-12-21(25(33)26-11-10-17-14-28-29-15-17)23-22(13-19)27-16-31(23)20-8-4-5-9-20/h1-3,6-7,12-16,20H,4-5,8-11H2,(H,26,33)(H,28,29)(H,30,32)
• InChIKey: SZUYWPIETYGGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606524
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.254751
• LogD (pH = 7.4): 3.320474
• Log P: 3.3214014
• 摩尔折射率: 128.842 cm^3
• 极化性: 48.5714 Å^3
• 极化表面积: 104.7 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: 5
• 质子供体: 3
• Log P: 3.43
• LOG S: -6.67
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7