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

• ChemBase编号: 387571
• 分子式: C21H21ClN4O3S
• 平均质量: 444.93444
• 单一同位素质量: 444.10228923
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc2c(OCO2)cc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O3S/c1-26-19(24-25-21(26)30-12-15-3-2-4-16(22)9-15)7-8-23-20(27)11-14-5-6-17-18(10-14)29-13-28-17/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,27)
• InChIKey: FKQLOUHELHSQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.848334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3675203
• LogD (pH = 7.4): 3.367574
• Log P: 3.3675747
• 摩尔折射率: 118.2569 cm^3
• 极化性: 45.064224 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.29
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8