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

• ChemBase编号: 666921
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H25N3O/c1-16-6-3-4-9-19(16)18-8-5-7-17(12-18)13-25-11-10-22-20(14-25)21(15-26)23-24(22)2/h3-9,12,26H,10-11,13-15H2,1-2H3
• InChIKey: FPMJJVFAKFLZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[3-(2-methylphenyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[3-(2-methylphenyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {1-methyl-5-[(2'-methylbiphenyl-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2161275
• LogD (pH = 7.4): 2.8795178
• Log P: 3.2729328
• 摩尔折射率: 117.8853 cm^3
• 极化性: 41.799004 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.99
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4