4-(6-chloro-2H-chromen-3-yl)-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 783453
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12c(c(nn1C(C)C)C)C(C1=Cc3c(OC1)ccc(c3)Cl)CC(=O)N2
• Canonical SMILES: O=C1CC(C2=Cc3c(OC2)ccc(c3)Cl)c2c(N1)n(nc2C)C(C)C
• InChI: InChI=1S/C19H20ClN3O2/c1-10(2)23-19-18(11(3)22-23)15(8-17(24)21-19)13-6-12-7-14(20)4-5-16(12)25-9-13/h4-7,10,15H,8-9H2,1-3H3,(H,21,24)
• InChIKey: YJNZEMMFJRYADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloro-2H-chromen-3-yl)-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-chloro-2H-chromen-3-yl)-1-isopropyl-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-chloro-2H-chromen-3-yl)-1-isopropyl-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.233576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.896377
• LogD (pH = 7.4): 2.8967965
• Log P: 2.8968024
• 摩尔折射率: 110.1271 cm^3
• 极化性: 37.107067 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2