N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 736696
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=S(=O)(c1cccs1)NCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O2S2/c20-23(21,15-7-4-10-22-15)16-11-14-17-13(18-19-14)9-8-12-5-2-1-3-6-12/h1-7,10,16H,8-9,11H2,(H,17,18,19)
• InChIKey: JMSVWESWBCDSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.1745615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9121718
• LogD (pH = 7.4): 2.8468125
• Log P: 2.9130971
• 摩尔折射率: 90.1267 cm^3
• 极化性: 34.813484 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6