{1-ethyl-5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 392224
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc2c(n1)c(OC)ccc2)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24-18-9-10-23(12-16(18)17(13-25)22-24)11-15-8-7-14-5-4-6-19(26-2)20(14)21-15/h4-8,25H,3,9-13H2,1-2H3
• InChIKey: MGBOUIPENWNOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[(8-methoxyquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-ethyl-5-[(8-methoxyquinolin-2-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: 14.012164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8543025
• LogD (pH = 7.4): 1.5293497
• Log P: 1.5505493
• 摩尔折射率: 112.3188 cm^3
• 极化性: 40.009243 Å^3
• 极化表面积: 63.41 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: 0.59
• LOG S: -1.27
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5