1-methyl-2-{3-[3-(1H-pyrazol-3-yl)phenyl]benzoyl}-1H-imidazole

• ChemBase编号: 784930
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c1(C(=O)c2cc(c3cc(c4n[nH]cc4)ccc3)ccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C20H16N4O/c1-24-11-10-21-20(24)19(25)17-7-3-5-15(13-17)14-4-2-6-16(12-14)18-8-9-22-23-18/h2-13H,1H3,(H,22,23)
• InChIKey: PVYJHLQPOHMOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{3-[3-(1H-pyrazol-3-yl)phenyl]benzoyl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{3-[3-(1H-pyrazol-3-yl)phenyl]benzoyl}imidazole
• 别名: (1-methyl-1H-imidazol-2-yl)[3'-(1H-pyrazol-3-yl)-3-biphenylyl]methanone

理论计算性质

JChem

• Acid pKa: 14.811863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8837867
• LogD (pH = 7.4): 3.8996284
• Log P: 3.8998349
• 摩尔折射率: 97.55 cm^3
• 极化性: 39.350983 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.9
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4