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

• ChemBase编号: 578308
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C28H32N6O2/c1-3-9-20-14-22(32-31-20)17-33(2)28(36)24-15-21(30-27(35)19-10-5-4-6-11-19)16-25-26(24)34(18-29-25)23-12-7-8-13-23/h4-6,10-11,14-16,18,23H,3,7-9,12-13,17H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: HAHKIMDVOBEVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.604687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.440854
• LogD (pH = 7.4): 4.5036583
• Log P: 4.5045404
• 摩尔折射率: 142.7362 cm^3
• 极化性: 54.017776 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -7.63
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6