3-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-N-(3-hydroxyphenyl)propanamide

• ChemBase编号: 824485
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1n(c(nc1C1CC1)CCC(=O)Nc1cc(O)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C21H20N4O4/c26-16-3-1-2-14(10-16)22-20(27)9-8-19-23-21(13-4-5-13)24-25(19)15-6-7-17-18(11-15)29-12-28-17/h1-3,6-7,10-11,13,26H,4-5,8-9,12H2,(H,22,27)
• InChIKey: RTHVMVOPCLPAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-N-(3-hydroxyphenyl)propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]-N-(3-hydroxyphenyl)propanamide
• 别名: 3-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-N-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.237124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4528708
• LogD (pH = 7.4): 3.4467254
• Log P: 3.4529734
• 摩尔折射率: 106.9765 cm^3
• 极化性: 40.6404 Å^3
• 极化表面积: 98.5 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.97
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6