2-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 553801
• 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(c(c1)O)cc(cc2)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cc(O)c2c(n1)ccc(c2)C)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24-19-6-7-23(11-16(19)18(12-25)22-24)10-14-9-20(26)15-8-13(2)4-5-17(15)21-14/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3,(H,21,26)
• InChIKey: FXSMWRNPNOWRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4470658
• LogD (pH = 7.4): 1.9065624
• Log P: 1.9180766
• 摩尔折射率: 112.8777 cm^3
• 极化性: 39.85141 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 1.65
• LOG S: -2.17
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4