N-methyl-6-oxo-4-[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 637437
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(NC(=O)CC2c2cc(c(cc2)OCC=C)CC=C)[nH]nc1C(=O)NC
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)C1CC(=O)Nc2c1c(n[nH]2)C(=O)NC
• InChI: InChI=1S/C20H22N4O3/c1-4-6-13-10-12(7-8-15(13)27-9-5-2)14-11-16(25)22-19-17(14)18(23-24-19)20(26)21-3/h4-5,7-8,10,14H,1-2,6,9,11H2,3H3,(H,21,26)(H2,22,23,24,25)
• InChIKey: UIWQIGDZRYIYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-4-[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-4-[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[3-allyl-4-(allyloxy)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: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.460862
• LogD (pH = 7.4): 2.3078802
• Log P: 2.463233
• 摩尔折射率: 105.2865 cm^3
• 极化性: 38.655533 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 2.18
• LOG S: -4.78
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7