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

• ChemBase编号: 526601
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1[nH]c(cc1C)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C20H20FN3O/c1-14-11-18(24-23-14)13-22-20(25)12-19(15-5-3-2-4-6-15)16-7-9-17(21)10-8-16/h2-11,19H,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: YBEKDYRVXWCMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371628
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1146684
• LogD (pH = 7.4): 3.1158347
• Log P: 3.1158497
• 摩尔折射率: 96.3145 cm^3
• 极化性: 36.304195 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: 3.0
• LOG S: -4.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6