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

• ChemBase编号: 576187
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1nn2c(c1)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H19N7O/c1-12(2)17-21-18(25(23-17)15-5-3-4-7-19-15)14-9-16-20-10-13(6-8-26)11-24(16)22-14/h3-5,7,9-12,26H,6,8H2,1-2H3
• InChIKey: XTKRSBYDEBLTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(propan-2-yl)-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-{2-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-[2-(3-isopropyl-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: 15.738114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1383908
• LogD (pH = 7.4): 3.1384318
• Log P: 3.1384323
• 摩尔折射率: 119.5923 cm^3
• 极化性: 36.974453 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: 1.84
• LOG S: -3.32
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5