5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(1H-pyrazol-5-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 750051
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1[nH]ncc1)C)CCc1ccccc1
• InChI: InChI=1S/C24H26N6O3/c1-29(14-18-8-10-26-28-18)24(32)20-12-19(27-22(31)15-33-2)13-21-23(20)30(16-25-21)11-9-17-6-4-3-5-7-17/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,26,28)(H,27,31)
• InChIKey: WSQXHSBXTGBKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(1H-pyrazol-5-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-N-(2H-pyrazol-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-N-(1H-pyrazol-5-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.276836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7391624
• LogD (pH = 7.4): 1.8056122
• Log P: 1.8065538
• 摩尔折射率: 127.5985 cm^3
• 极化性: 48.099136 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.96
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8