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

• ChemBase编号: 654516
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H23N3O4/c1-14(24-22(26)11-16-4-9-20-21(10-16)29-13-28-20)19-12-23-25(15(19)2)17-5-7-18(27-3)8-6-17/h4-10,12,14H,11,13H2,1-3H3,(H,24,26)
• InChIKey: ZHRPAPYUUJVOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9196236
• LogD (pH = 7.4): 2.9197166
• Log P: 2.9197178
• 摩尔折射率: 108.8574 cm^3
• 极化性: 42.30953 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 2.84
• LOG S: -4.49
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6