3-{4-phenyl-1-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}phenol

• ChemBase编号: 386990
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)C(c1c(nn(c1C)C)C)C
• Canonical SMILES: Oc1cccc(c1)c1c(ncn1C(c1c(C)nn(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-15-21(16(2)26(4)25-15)17(3)27-14-24-22(18-9-6-5-7-10-18)23(27)19-11-8-12-20(28)13-19/h5-14,17,28H,1-4H3
• InChIKey: WOAZGDLSQXNERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-phenyl-1-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}phenol
• IUPAC传统名: 3-{5-phenyl-3-[1-(trimethylpyrazol-4-yl)ethyl]imidazol-4-yl}phenol
• 别名: 3-{4-phenyl-1-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.67612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.061324
• LogD (pH = 7.4): 4.2690825
• Log P: 4.275028
• 摩尔折射率: 123.3443 cm^3
• 极化性: 45.018387 Å^3
• 极化表面积: 55.87 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: 3.74
• LOG S: -4.53
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 4