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

• ChemBase编号: 581578
• 分子式: C20H18ClF3N4OS
• 平均质量: 454.8963296
• 单一同位素质量: 454.08419456
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N4OS/c1-28-17(26-27-19(28)30-12-13-5-4-6-14(21)11-13)9-10-25-18(29)15-7-2-3-8-16(15)20(22,23)24/h2-8,11H,9-10,12H2,1H3,(H,25,29)
• InChIKey: OUQSKKRVMRKGLA-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]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6419697
• LogD (pH = 7.4): 4.6420236
• Log P: 4.6420245
• 摩尔折射率: 114.4123 cm^3
• 极化性: 41.633427 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -8.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7