N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 508319
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1(ncc(c1)CN(C(=O)c1cc(c2ncc[nH]2)ccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C21H18FN5O/c1-26(13-15-12-25-27(14-15)19-7-5-18(22)6-8-19)21(28)17-4-2-3-16(11-17)20-23-9-10-24-20/h2-12,14H,13H2,1H3,(H,23,24)
• InChIKey: DNOQPMAAXKWWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.624119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4661887
• LogD (pH = 7.4): 3.1020284
• Log P: 3.130532
• 摩尔折射率: 116.1769 cm^3
• 极化性: 40.23692 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5