5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 849340
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H18FN7O/c1-11-21-19-22-12(8-17(28)27(19)25-11)9-26-7-6-16-14(10-26)18(24-23-16)13-4-2-3-5-15(13)20/h2-5,8,28H,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: BZIAYYJRDKDMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.598975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.217825
• LogD (pH = 7.4): 2.4086797
• Log P: 2.508062
• 摩尔折射率: 114.0621 cm^3
• 极化性: 38.992664 Å^3
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.44
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 3