N-({3-[(3-chlorophenyl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl}methyl)methanesulfonamide

• ChemBase编号: 642125
• 分子式: C15H21ClN4O3S
• 平均质量: 372.87024
• 单一同位素质量: 372.10228923
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)CC(O)CC)CNS(=O)(=O)C
• Canonical SMILES: CCC(Cn1nc(nc1CNS(=O)(=O)C)Cc1cccc(c1)Cl)O
• InChI: InChI=1S/C15H21ClN4O3S/c1-3-13(21)10-20-15(9-17-24(2,22)23)18-14(19-20)8-11-5-4-6-12(16)7-11/h4-7,13,17,21H,3,8-10H2,1-2H3
• InChIKey: WSWBYWYVFYEJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-chlorophenyl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(3-chlorophenyl)methyl]-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl}methyl)methanesulfonamide
• 别名: N-{[3-(3-chlorobenzyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.129339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5718007
• LogD (pH = 7.4): 1.5710924
• Log P: 1.5718321
• 摩尔折射率: 104.3669 cm^3
• 极化性: 36.46794 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7