N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 826750
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1c(C)[nH]nc1C
• InChI: InChI=1S/C21H22FN3O/c1-14-20(15(2)25-24-14)13-23-21(26)12-19(16-6-4-3-5-7-16)17-8-10-18(22)11-9-17/h3-11,19H,12-13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: CYUHWMXXGQPXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.644477
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3925822
• LogD (pH = 7.4): 3.395374
• Log P: 3.3954098
• 摩尔折射率: 101.5867 cm^3
• 极化性: 38.06563 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6