N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688898
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)8-14-10-15(21(3)20-14)18(22)19-7-6-13-4-5-16-17(9-13)24-11-23-16/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,19,22)
• InChIKey: UJHIUXRWFQHNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.595197
• LogD (pH = 7.4): 2.5952837
• Log P: 2.595285
• 摩尔折射率: 102.3165 cm^3
• 极化性: 34.778378 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6