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

• ChemBase编号: 454627
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c2c(n3nccc3)c(cc(c2)C)C)nnn(c1)Cc1cc(ncn1)O
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nnn(c1)Cc1ncnc(c1)O)n1cccn1
• InChI: InChI=1S/C18H17N7O/c1-12-6-13(2)18(25-5-3-4-21-25)15(7-12)16-10-24(23-22-16)9-14-8-17(26)20-11-19-14/h3-8,10-11H,9H2,1-2H3,(H,19,20,26)
• InChIKey: LBXYYGFPVJHQSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.82
• LOG S: -2.43
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.3392344
• LogD (pH = 7.4): 3.3392875
• Log P: 3.339294
• 摩尔折射率: 109.5758 cm^3
• 极化性: 37.989967 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.279458
• 质子受体: 6
• 质子供体: 1