5-ethanesulfonamido-1-methyl-2-phenyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 403276
• 分子式: C25H30N6O3S
• 平均质量: 494.6091
• 单一同位素质量: 494.21000985
• SMILES: n1(c(nc2c1c(C(=O)NC(c1c(nn(c1C)C)C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1c(C)nn(c1C)C)C)C)c1ccccc1
• InChI: InChI=1S/C25H30N6O3S/c1-7-35(33,34)29-19-13-20(25(32)26-15(2)22-16(3)28-31(6)17(22)4)23-21(14-19)27-24(30(23)5)18-11-9-8-10-12-18/h8-15,29H,7H2,1-6H3,(H,26,32)
• InChIKey: YXFHINNXPWPCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-1-methyl-2-phenyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-3-methyl-2-phenyl-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4660015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2737792
• LogD (pH = 7.4): 2.3309948
• Log P: 2.3642428
• 摩尔折射率: 158.1735 cm^3
• 极化性: 53.855846 Å^3
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.59
• LOG S: -6.58
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 5