2-{3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 445037
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2c3n(nc2)cc(cn3)CCO)n(nc(n1)C)c1ncccc1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C16H15N7O/c1-11-20-16(23(21-11)14-4-2-3-6-17-14)13-9-19-22-10-12(5-7-24)8-18-15(13)22/h2-4,6,8-10,24H,5,7H2,1H3
• InChIKey: ZVWDHKQKENTLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-[3-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.729063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5656321
• LogD (pH = 7.4): 1.565687
• Log P: 1.5656877
• 摩尔折射率: 110.7629 cm^3
• 极化性: 33.30024 Å^3
• 极化表面积: 94.02 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: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.0
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 4