3-(4-fluorophenyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 388074
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H18FN5O/c1-14-23-10-11-27(14)20-5-3-2-4-16(20)13-24-21(28)19-12-18(25-26-19)15-6-8-17(22)9-7-15/h2-12H,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: GYISGNNPHCNWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.429849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1065454
• LogD (pH = 7.4): 2.9206786
• Log P: 3.0582273
• 摩尔折射率: 115.5803 cm^3
• 极化性: 40.85373 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5