2-(2H-1,3-benzodioxol-5-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 471662
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H18FN3O3/c1-24(19(25)9-13-2-7-17-18(8-13)27-12-26-17)11-15-10-22-23-20(15)14-3-5-16(21)6-4-14/h2-8,10H,9,11-12H2,1H3,(H,22,23)
• InChIKey: HOJYUUBUGKBWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6131203
• LogD (pH = 7.4): 2.6131938
• Log P: 2.6132226
• 摩尔折射率: 98.2782 cm^3
• 极化性: 38.359715 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5