2-(2-chloro-4-{3-methyl-6-oxo-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 568908
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c12c(nn(c1C)CCC)NC(=O)CC2c1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H21ClN4O3/c1-3-6-23-10(2)17-12(8-16(25)21-18(17)22-23)11-4-5-14(13(19)7-11)26-9-15(20)24/h4-5,7,12H,3,6,8-9H2,1-2H3,(H2,20,24)(H,21,22,25)
• InChIKey: LFOJNLIWXBVZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{3-methyl-6-oxo-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{3-methyl-6-oxo-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetamide
• 别名: 2-[2-chloro-4-(3-methyl-6-oxo-2-propyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.504292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1560376
• LogD (pH = 7.4): 2.1560326
• Log P: 2.1560652
• 摩尔折射率: 111.6435 cm^3
• 极化性: 37.452263 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -4.11
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 6