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

• ChemBase编号: 439758
• 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(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C)C1CCCC1
• InChI: InChI=1S/C28H32N6O2/c1-18-23(19(2)32-31-18)13-14-33(3)28(36)24-15-21(30-27(35)20-9-5-4-6-10-20)16-25-26(24)34(17-29-25)22-11-7-8-12-22/h4-6,9-10,15-17,22H,7-8,11-14H2,1-3H3,(H,30,35)(H,31,32)
• InChIKey: CBWUTLQCCZMKKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.808391
• LogD (pH = 7.4): 3.875075
• Log P: 3.876009
• 摩尔折射率: 143.4799 cm^3
• 极化性: 53.938545 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 3.38
• LOG S: -6.81
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7