4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 588480
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(c(n[nH]2)c2sccc2)C(CC(=O)N1)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-10-8-11(2)22(21-10)6-5-12-9-14(23)18-17-15(12)16(19-20-17)13-4-3-7-24-13/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,18,19,20,23)
• InChIKey: NMDYNPNKIYYBLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.891675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.26259
• LogD (pH = 7.4): 2.2523658
• Log P: 2.2658412
• 摩尔折射率: 106.3003 cm^3
• 极化性: 36.278694 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4