N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 682268
• 分子式: C24H28N6O3S
• 平均质量: 480.58252
• 单一同位素质量: 480.19435979
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C
• InChI: InChI=1S/C24H28N6O3S/c1-17-13-18(2)30(27-17)12-10-25-24(31)21-14-20(28-34(3,32)33)15-22-23(21)29(16-26-22)11-9-19-7-5-4-6-8-19/h4-8,13-16,28H,9-12H2,1-3H3,(H,25,31)
• InChIKey: ZVOOJAUCMLZKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methanesulfonamido-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-methanesulfonamido-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[(methylsulfonyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.199494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2703768
• LogD (pH = 7.4): 1.4408444
• Log P: 1.5042824
• 摩尔折射率: 142.6247 cm^3
• 极化性: 51.357086 Å^3
• 极化表面积: 110.91 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: 7
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.02
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 8