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

• ChemBase编号: 444404
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2c3n(nc2)cc(cn3)CCO)nc(nn1c1cc(ncc1)C)C1CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1nc(nn1c1ccnc(c1)C)C1CC1
• InChI: InChI=1S/C19H19N7O/c1-12-8-15(4-6-20-12)26-19(23-17(24-26)14-2-3-14)16-10-22-25-11-13(5-7-27)9-21-18(16)25/h4,6,8-11,14,27H,2-3,5,7H2,1H3
• InChIKey: MSBPLQXBNDMRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-cyclopropyl-1-(2-methylpyridin-4-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-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{3-[3-cyclopropyl-1-(2-methylpyridin-4-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: 15.729024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37410483
• LogD (pH = 7.4): 1.2155823
• Log P: 1.8552376
• 摩尔折射率: 122.4401 cm^3
• 极化性: 38.672047 Å^3
• 极化表面积: 94.02 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: 1.64
• LOG S: -3.24
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5