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

• ChemBase编号: 677955
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-24-21-9-11-25(13-19(21)20(14-26)23-24)12-16-5-7-18(8-6-16)27-15-17-4-2-3-10-22-17/h2-8,10,26H,9,11-15H2,1H3
• InChIKey: WOWMJXIJKWCRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {1-methyl-5-[4-(pyridin-2-ylmethoxy)benzyl]-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): -0.0059717386
• LogD (pH = 7.4): 1.3876096
• Log P: 1.5428873
• 摩尔折射率: 116.1046 cm^3
• 极化性: 40.23352 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: 0.01
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6