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

• ChemBase编号: 774484
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1c(C)cccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-6-4-5-7-15(13)20-21-17(14(2)26-20)11-24-9-8-19-16(10-24)18(12-25)22-23(19)3/h4-7,25H,8-12H2,1-3H3
• InChIKey: HIVJWGVPLSFQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-methyl-5-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-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): 0.99447113
• LogD (pH = 7.4): 1.8388366
• Log P: 1.8734022
• 摩尔折射率: 123.1876 cm^3
• 极化性: 38.808395 Å^3
• 极化表面积: 67.32 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: 1.49
• LOG S: -2.03
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4