4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 625683
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c12c(NC(=O)CC2c2n3c(nc2C)ccc(c3)Cl)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2c1ccco1)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C18H14ClN5O2/c1-9-17(24-8-10(19)4-5-13(24)20-9)11-7-14(25)21-18-15(11)16(22-23-18)12-3-2-6-26-12/h2-6,8,11H,7H2,1H3,(H2,21,22,23,25)
• InChIKey: HKKLKDFTRQHXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.480536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.086903
• LogD (pH = 7.4): 1.7602443
• Log P: 1.7880051
• 摩尔折射率: 98.1545 cm^3
• 极化性: 37.17079 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 2