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

• ChemBase编号: 736568
• 分子式: C20H20N4O4S
• 平均质量: 412.4622
• 单一同位素质量: 412.12052614
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4S/c1-26-15-6-4-14(5-7-15)24-18(22-23-20(24)29-2)9-10-21-19(25)13-3-8-16-17(11-13)28-12-27-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: YYZNAZBRAJYZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6629279
• LogD (pH = 7.4): 2.6629562
• Log P: 2.6629567
• 摩尔折射率: 121.299 cm^3
• 极化性: 42.555756 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.94
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5