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

• ChemBase编号: 419617
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: c1(c2nnn(c2)Cc2ccc(S(=O)(=O)N)cc2)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1nnn(c1)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H18N6O2S/c1-24-12-17(19(22-24)15-5-3-2-4-6-15)18-13-25(23-21-18)11-14-7-9-16(10-8-14)28(20,26)27/h2-10,12-13H,11H2,1H3,(H2,20,26,27)
• InChIKey: RVJOQPIYFCRQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.324146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8447013
• LogD (pH = 7.4): 2.844287
• Log P: 2.8447454
• 摩尔折射率: 128.5207 cm^3
• 极化性: 43.36601 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: 0.85
• LOG S: -2.8
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5