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

• ChemBase编号: 774207
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2n(nc1)cc(cn2)CCO)c1n(ncn1)c1ccc(cc1)OC
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1ncnn1c1ccc(cc1)OC
• InChI: InChI=1S/C17H16N6O2/c1-25-14-4-2-13(3-5-14)23-17(19-11-21-23)15-9-20-22-10-12(6-7-24)8-18-16(15)22/h2-5,8-11,24H,6-7H2,1H3
• InChIKey: SNSMQSJYSPDVKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.729017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4406691
• LogD (pH = 7.4): 1.4406817
• Log P: 1.4406819
• 摩尔折射率: 114.4451 cm^3
• 极化性: 35.606842 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.1
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5