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

• ChemBase编号: 439542
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C19H21N7O/c1-12(2)18-22-19(26(24-18)16-4-6-20-9-13(16)3)15-8-17-21-10-14(5-7-27)11-25(17)23-15/h4,6,8-12,27H,5,7H2,1-3H3
• InChIKey: UCQJBSMVBRMJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{2-[3-isopropyl-1-(3-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: 15.738126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0250797
• LogD (pH = 7.4): 2.6277134
• Log P: 3.011864
• 摩尔折射率: 124.32 cm^3
• 极化性: 39.397438 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: 2.34
• LOG S: -3.85
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5