4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 536222
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(NC(=O)CC2c2cc(Cn3nccc3)c(cc2)OC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C19H20N6O3/c1-20-19(27)17-16-13(9-15(26)22-18(16)24-23-17)11-4-5-14(28-2)12(8-11)10-25-7-3-6-21-25/h3-8,13H,9-10H2,1-2H3,(H,20,27)(H2,22,23,24,26)
• InChIKey: DRVHAINLXWQRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7510204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7832521
• LogD (pH = 7.4): 0.6303918
• Log P: 0.7857455
• 摩尔折射率: 115.3525 cm^3
• 极化性: 38.14661 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.25
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 5