5-(2,6-dimethoxyphenyl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,2,4-triazine

• ChemBase编号: 481801
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCc2c(C1)cn[nH]2)OC
• InChI: InChI=1S/C17H18N6O2/c1-24-14-4-3-5-15(25-2)16(14)13-9-19-22-17(20-13)23-7-6-12-11(10-23)8-18-21-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: ALUBSLYQNVIBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,2,4-triazine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,2,4-triazine
• 别名: 5-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.015815
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3341246
• LogD (pH = 7.4): 1.3343706
• Log P: 1.3343738
• 摩尔折射率: 96.2483 cm^3
• 极化性: 35.911327 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.85
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 2