4-{3-methyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 331301
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1(c(nc(n1)C)CCn1nc(cc1)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1nn(c(n1)CCn1ccc(n1)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N6O2S/c1-11-7-9-20(18-11)10-8-15-17-12(2)19-21(15)13-3-5-14(6-4-13)24(16,22)23/h3-7,9H,8,10H2,1-2H3,(H2,16,22,23)
• InChIKey: BPKDOTYLUNYZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-{3-methyl-5-[2-(3-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-{3-methyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.689312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1322839
• LogD (pH = 7.4): 1.133352
• Log P: 1.1335721
• 摩尔折射率: 102.51 cm^3
• 极化性: 35.279613 Å^3
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.29
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5