6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol

• ChemBase编号: 537406
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(nc(cc1C)C)c1cc(c2n(Cc3cc(ncn3)O)ccn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nccn1Cc1ncnc(c1)O
• InChI: InChI=1S/C19H18N6O/c1-13-8-14(2)25(23-13)17-5-3-4-15(9-17)19-20-6-7-24(19)11-16-10-18(26)22-12-21-16/h3-10,12H,11H2,1-2H3,(H,21,22,26)
• InChIKey: GEFZLGHJZUPQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]imidazol-1-yl}methyl)pyrimidin-4-ol
• 别名: 6-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.37

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.323352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1362116
• LogD (pH = 7.4): 2.675072
• Log P: 2.693299
• 摩尔折射率: 110.1631 cm^3
• 极化性: 38.17958 Å^3
• 极化表面积: 81.65 Å^2