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

• ChemBase编号: 359554
• 分子式: C16H16ClN5O3
• 平均质量: 361.78294
• 单一同位素质量: 361.09416708
• SMILES: c1(nc2n(c1)cc(cc2)Cl)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)Cl
• InChI: InChI=1S/C16H16ClN5O3/c17-10-1-2-14-18-13(9-21(14)7-10)16(25)20-4-3-11-12(8-20)19-22(5-6-23)15(11)24/h1-2,7,9,19,23H,3-6,8H2
• InChIKey: UOZZZFZDJKRHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-(2-hydroxyethyl)-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): -0.6342727
• LogD (pH = 7.4): -0.63011444
• Log P: -0.63006115
• 摩尔折射率: 103.7986 cm^3
• 极化性: 34.1478 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: -0.06
• LOG S: -3.1
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 3