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

• ChemBase编号: 667795
• 分子式: C19H18N4O4S
• 平均质量: 398.43562
• 单一同位素质量: 398.10487608
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O4S/c1-25-14-6-4-13(5-7-14)23-17(21-22-19(23)28-2)10-20-18(24)12-3-8-15-16(9-12)27-11-26-15/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: GJXNMIBECWSKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4259286
• LogD (pH = 7.4): 2.4259436
• Log P: 2.4259439
• 摩尔折射率: 116.5996 cm^3
• 极化性: 40.718803 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.7
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 4