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

• ChemBase编号: 756824
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1c(ccs1)C
• Canonical SMILES: O=C1CC(c2sccc2C)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C18H17N3OS/c1-11-8-9-23-17(11)13-10-14(22)19-18-15(13)16(20-21(18)2)12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3,(H,19,22)
• InChIKey: VWQSFOXKGWOSDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.192594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.913913
• LogD (pH = 7.4): 3.91397
• Log P: 3.9139714
• 摩尔折射率: 103.7585 cm^3
• 极化性: 35.8382 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2