{1-ethyl-5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 343668
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cn(nc1)c1c(OC)cccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1cnn(c1)c1ccccc1OC)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-24-17-8-9-23(12-15(17)16(13-26)22-24)20(27)14-10-21-25(11-14)18-6-4-5-7-19(18)28-2/h4-7,10-11,26H,3,8-9,12-13H2,1-2H3
• InChIKey: ZRVRXMLSFGMRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7538204
• LogD (pH = 7.4): 0.7538366
• Log P: 0.75383687
• 摩尔折射率: 117.6105 cm^3
• 极化性: 40.032978 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.37
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5