4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 713660
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: c12c(NC(=O)CC1c1scc(c1)C#CCO)[nH]nc2c1ccc(cc1)OC
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H17N3O3S/c1-26-14-6-4-13(5-7-14)19-18-15(10-17(25)21-20(18)23-22-19)16-9-12(11-27-16)3-2-8-24/h4-7,9,11,15,24H,8,10H2,1H3,(H2,21,22,23,25)
• InChIKey: BLVJHOBPHCSDDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 102.4123 cm^3
• 极化性: 39.872517 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.852668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8256044
• LogD (pH = 7.4): 2.8255465
• Log P: 2.825697