N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 504316
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c2ncc[nH]2)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C22H20FN5O/c1-14(20-13-26-28(15(20)2)19-8-4-7-18(23)12-19)27-22(29)17-6-3-5-16(11-17)21-24-9-10-25-21/h3-14H,1-2H3,(H,24,25)(H,27,29)
• InChIKey: XFHRAXCFMZRUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(1H-imidazol-2-yl)benzamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.621742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8585188
• LogD (pH = 7.4): 3.4944797
• Log P: 3.5229924
• 摩尔折射率: 120.8487 cm^3
• 极化性: 42.001854 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -6.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5