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

• ChemBase编号: 502045
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-4-3-5-16(8-14)20-21-9-15(10-22-20)11-25-7-6-19-17(12-25)18(13-26)23-24(19)2/h3-5,8-10,26H,6-7,11-13H2,1-2H3
• InChIKey: LZJNQQDKQFHGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-methyl-5-{[2-(3-methylphenyl)pyrimidin-5-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: 14.013349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8510101
• LogD (pH = 7.4): 1.9360697
• Log P: 2.0029674
• 摩尔折射率: 124.8245 cm^3
• 极化性: 39.27821 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.58
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4