2-(4-{1-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2-chlorophenoxy)acetamide

• ChemBase编号: 581193
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c12c(NC(=O)CC1c1cc(c(OCC(=O)N)cc1)Cl)n(nc2)CCCC
• Canonical SMILES: CCCCn1ncc2c1NC(=O)CC2c1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H21ClN4O3/c1-2-3-6-23-18-13(9-21-23)12(8-17(25)22-18)11-4-5-15(14(19)7-11)26-10-16(20)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H2,20,24)(H,22,25)
• InChIKey: OFBGPKLQHWOUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2-chlorophenoxy)acetamide
• IUPAC传统名: 2-(4-{1-butyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2-chlorophenoxy)acetamide
• 别名: 2-[4-(1-butyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-2-chlorophenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.227258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8958545
• LogD (pH = 7.4): 1.8959049
• Log P: 1.8959061
• 摩尔折射率: 110.0346 cm^3
• 极化性: 37.528023 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7