1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 648445
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(c(nc1C1CC1)CCc1c(n(nc1C)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(c1CCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-16(13(2)24(3)22-12)7-9-19-21-20(14-4-5-14)23-25(19)15-6-8-17-18(10-15)27-11-26-17/h6,8,10,14H,4-5,7,9,11H2,1-3H3
• InChIKey: IRUVKOVOSQAZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3704264
• LogD (pH = 7.4): 3.37333
• Log P: 3.3733673
• 摩尔折射率: 113.7925 cm^3
• 极化性: 38.920155 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5