3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide

• ChemBase编号: 415754
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1nc(nn1c1ccccc1)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O2S/c1-12-7-10-15(25(19,23)24)11-16(12)18-20-17(13-8-9-13)21-22(18)14-5-3-2-4-6-14/h2-7,10-11,13H,8-9H2,1H3,(H2,19,23,24)
• InChIKey: BGGROGHFIMNYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.247831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7734284
• LogD (pH = 7.4): 3.7728937
• Log P: 3.773457
• 摩尔折射率: 107.9181 cm^3
• 极化性: 38.540466 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4