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

• ChemBase编号: 530541
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H18FN5O/c1-14-23-9-10-27(14)18-7-5-15(6-8-18)12-24-21(28)19-13-25-26-20(19)16-3-2-4-17(22)11-16/h2-11,13H,12H2,1H3,(H,24,28)(H,25,26)
• InChIKey: QIKTZSGLJCPKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.668352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1860123
• LogD (pH = 7.4): 3.0022986
• Log P: 3.138226
• 摩尔折射率: 115.7028 cm^3
• 极化性: 40.85538 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.59
• 极化表面积: 75.6 Å^2