N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide

• ChemBase编号: 668204
• 分子式: C20H21ClN4OS
• 平均质量: 400.92494
• 单一同位素质量: 400.11245999
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN4OS/c1-14-6-8-16(9-7-14)19(26)22-11-10-18-23-24-20(25(18)2)27-13-15-4-3-5-17(21)12-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: JRUGNSJSKXKHJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2775426
• LogD (pH = 7.4): 4.2775965
• Log P: 4.2775974
• 摩尔折射率: 113.4798 cm^3
• 极化性: 42.27053 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -7.6
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7