3-[1-(2H-1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 482534
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(nn(c(n1)CCC(=O)N)c1cc2c(OCO2)cc1)C(c1ccccc1)O
• Canonical SMILES: NC(=O)CCc1nc(nn1c1ccc2c(c1)OCO2)C(c1ccccc1)O
• InChI: InChI=1S/C19H18N4O4/c20-16(24)8-9-17-21-19(18(25)12-4-2-1-3-5-12)22-23(17)13-6-7-14-15(10-13)27-11-26-14/h1-7,10,18,25H,8-9,11H2,(H2,20,24)
• InChIKey: JQWXOYVXZCNKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
• 别名: 3-{1-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.370413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8332582
• LogD (pH = 7.4): 1.8332565
• Log P: 1.8332611
• 摩尔折射率: 97.2014 cm^3
• 极化性: 37.7838 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 6