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

• ChemBase编号: 844787
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c12c(C(c3sc(C#CCO)cc3)CC(=O)N2)c(nn1Cc1ccccc1)C
• Canonical SMILES: OCC#Cc1ccc(s1)C1CC(=O)Nc2c1c(C)nn2Cc1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c1-14-20-17(18-10-9-16(27-18)8-5-11-25)12-19(26)22-21(20)24(23-14)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,17,25H,11-13H2,1H3,(H,22,26)
• InChIKey: PGTRPGCRRIXFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0618484
• LogD (pH = 7.4): 3.0622454
• Log P: 3.0622513
• 摩尔折射率: 115.3891 cm^3
• 极化性: 39.54087 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5