2-(2-hydroxyethyl)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 605712
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H19N5O3/c1-11-2-3-15-18-14(10-21(15)8-11)17(25)20-5-4-12-13(9-20)19-22(6-7-23)16(12)24/h2-3,8,10,19,23H,4-7,9H2,1H3
• InChIKey: SAKFKXCOYGTIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7295754
• LogD (pH = 7.4): -0.7207976
• Log P: -0.7206844
• 摩尔折射率: 104.035 cm^3
• 极化性: 33.960125 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 3