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

• ChemBase编号: 534650
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: n1(c(nc2c1c(C(=O)NCCCn1nccc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCCn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C23H26N6O3S/c1-3-33(31,32)27-18-15-19(23(30)24-11-7-13-29-14-8-12-25-29)21-20(16-18)26-22(28(21)2)17-9-5-4-6-10-17/h4-6,8-10,12,14-16,27H,3,7,11,13H2,1-2H3,(H,24,30)
• InChIKey: NAVIJSDRBZITIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6641934
• LogD (pH = 7.4): 1.7207712
• Log P: 1.7539437
• 摩尔折射率: 148.3553 cm^3
• 极化性: 50.41662 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: 3.38
• LOG S: -5.82
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 7