4-(3-chloropyridin-4-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 553422
• 分子式: C16H13ClN4O2
• 平均质量: 328.75302
• 单一同位素质量: 328.07270336
• SMILES: c12c(C(c3c(Cl)cncc3)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2ccncc2Cl)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C16H13ClN4O2/c17-14-8-18-4-3-11(14)12-6-15(22)20-16-13(12)7-19-21(16)9-10-2-1-5-23-10/h1-5,7-8,12H,6,9H2,(H,20,22)
• InChIKey: XQNSIRPUGPKWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloropyridin-4-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-chloropyridin-4-yl)-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-chloropyridin-4-yl)-1-(2-furylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.215441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6234918
• LogD (pH = 7.4): 1.6256567
• Log P: 1.625685
• 摩尔折射率: 96.6376 cm^3
• 极化性: 31.9948 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.98
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3