N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 716335
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H18FN5O/c22-18-6-8-19(9-7-18)27-14-16(13-25-27)12-24-20(28)15-26-11-10-23-21(26)17-4-2-1-3-5-17/h1-11,13-14H,12,15H2,(H,24,28)
• InChIKey: SDDOOKIVTOQUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.463722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3885133
• LogD (pH = 7.4): 2.9322457
• Log P: 2.9509325
• 摩尔折射率: 115.0053 cm^3
• 极化性: 40.453556 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6