4-(1H-imidazol-2-yl)-1-methyl-3-(4-phenoxyphenyl)-1H-pyrazole

• ChemBase编号: 511705
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)c1ncc[nH]1
• Canonical SMILES: Cn1nc(c(c1)c1[nH]ccn1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O/c1-23-13-17(19-20-11-12-21-19)18(22-23)14-7-9-16(10-8-14)24-15-5-3-2-4-6-15/h2-13H,1H3,(H,20,21)
• InChIKey: CGSJERMUNHTHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-methyl-3-(4-phenoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-methyl-3-(4-phenoxyphenyl)pyrazole
• 别名: 4-(1H-imidazol-2-yl)-1-methyl-3-(4-phenoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.98126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4315312
• LogD (pH = 7.4): 3.8308892
• Log P: 3.840769
• 摩尔折射率: 114.0228 cm^3
• 极化性: 37.32114 Å^3
• 极化表面积: 55.73 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: 3.55
• LOG S: -4.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4