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

• ChemBase编号: 371977
• 分子式: C20H19ClN4O3S
• 平均质量: 430.90786
• 单一同位素质量: 430.08663917
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19ClN4O3S/c1-25-18(23-24-20(25)29-11-13-3-2-4-15(21)9-13)7-8-22-19(26)14-5-6-16-17(10-14)28-12-27-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,22,26)
• InChIKey: GJHFXAGAXSEEGB-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3873546
• LogD (pH = 7.4): 3.3874085
• Log P: 3.3874092
• 摩尔折射率: 114.2055 cm^3
• 极化性: 43.02168 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.53
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7