2-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 462736
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cc2c(OCO2)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O3/c1-14-6-4-5-7-19(14)25-16(3)18(12-23-25)15(2)24-22(26)11-17-8-9-20-21(10-17)28-13-27-20/h4-10,12,15H,11,13H2,1-3H3,(H,24,26)
• InChIKey: UDAGIVOIMQKYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.059623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5907168
• LogD (pH = 7.4): 3.590809
• Log P: 3.5908103
• 摩尔折射率: 107.4354 cm^3
• 极化性: 41.556107 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 3.36
• LOG S: -5.18
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5