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

• ChemBase编号: 672887
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(c(nc1C1CC1)CCCn1nc(cc1C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)24(22-13)9-3-4-19-21-20(15-5-6-15)23-25(19)16-7-8-17-18(11-16)27-12-26-17/h7-8,10-11,15H,3-6,9,12H2,1-2H3
• InChIKey: UZAQAUSHWXXKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): 3.2930593
• LogD (pH = 7.4): 3.2962732
• Log P: 3.2963142
• 摩尔折射率: 113.4229 cm^3
• 极化性: 38.997803 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6