2-(2H-1,3-benzodioxol-5-yloxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 347908
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)COc1ccc2c(c1)OCO2)C)CC
• InChI: InChI=1S/C18H23N3O4/c1-4-13(5-2)21-17(8-12(3)20-21)19-18(22)10-23-14-6-7-15-16(9-14)25-11-24-15/h6-9,13H,4-5,10-11H2,1-3H3,(H,19,22)
• InChIKey: CIUHJBUSNHZLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.444306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8174694
• LogD (pH = 7.4): 2.818031
• Log P: 2.8180423
• 摩尔折射率: 103.6136 cm^3
• 极化性: 35.676033 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7