4-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 664043
• 分子式: C12H13ClN4OS
• 平均质量: 296.77582
• 单一同位素质量: 296.04985974
• SMILES: n1(c(nnc1)SCCNC(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NCCSc1nncn1C
• InChI: InChI=1S/C12H13ClN4OS/c1-17-8-15-16-12(17)19-7-6-14-11(18)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,18)
• InChIKey: RNYKDNUANVXIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-chloro-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• 别名: 4-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.738636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6507287
• LogD (pH = 7.4): 1.6508621
• Log P: 1.6508639
• 摩尔折射率: 79.43 cm^3
• 极化性: 29.12937 Å^3
• 极化表面积: 59.81 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: 1.14
• LOG S: -4.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5