4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 486494
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(nc(n(n1)CC)CCc1ccc(S(=O)(=O)NC)cc1)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1CCc1ccc(cc1)S(=O)(=O)NC)Cn1ncnc1
• InChI: InChI=1S/C16H21N7O2S/c1-3-23-16(20-15(21-23)10-22-12-18-11-19-22)9-6-13-4-7-14(8-5-13)26(24,25)17-2/h4-5,7-8,11-12,17H,3,6,9-10H2,1-2H3
• InChIKey: HTNWXRORPHOIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{2-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-N-methylbenzenesulfonamide
• 别名: 4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.359521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1459348
• LogD (pH = 7.4): 1.1458912
• Log P: 1.1463315
• 摩尔折射率: 121.9031 cm^3
• 极化性: 37.444195 Å^3
• 极化表面积: 107.59 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.4
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 7