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

• ChemBase编号: 478549
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cc2c(OCO2)cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H18FN3O3/c1-23(20(25)9-14-2-7-18-19(8-14)27-13-26-18)11-15-10-22-24(12-15)17-5-3-16(21)4-6-17/h2-8,10,12H,9,11,13H2,1H3
• InChIKey: SBXCEHKZZQBCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8275993
• LogD (pH = 7.4): 2.8276303
• Log P: 2.8276308
• 摩尔折射率: 97.9388 cm^3
• 极化性: 37.70349 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5