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

• ChemBase编号: 667371
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C15H20N4O/c1-11-4-3-5-12(16-11)8-19-7-6-15-13(9-19)14(10-20)17-18(15)2/h3-5,20H,6-10H2,1-2H3
• InChIKey: BPOPVZXVAPVGSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62203705
• LogD (pH = 7.4): 0.0841693
• Log P: 0.10745568
• 摩尔折射率: 89.6203 cm^3
• 极化性: 29.89146 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: 0.56
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3