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

• ChemBase编号: 593443
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: n1n(c(nc1C1CCCC1)CSC)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CSCc1nc(nn1c1ccc(cc1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C15H20N4O2S2/c1-22-10-14-17-15(11-4-2-3-5-11)18-19(14)12-6-8-13(9-7-12)23(16,20)21/h6-9,11H,2-5,10H2,1H3,(H2,16,20,21)
• InChIKey: LCICXQZFOYQHAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8224971
• LogD (pH = 7.4): 2.8223014
• Log P: 2.8225138
• 摩尔折射率: 93.8982 cm^3
• 极化性: 36.95066 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.55
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5