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

• ChemBase编号: 436000
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c12c(C(c3c(n[nH]c3)c3ccc(cc3)F)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2c2ccc(cc2)F)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C20H16FN5O2/c21-13-5-3-12(4-6-13)19-16(9-22-25-19)15-8-18(27)24-20-17(15)10-23-26(20)11-14-2-1-7-28-14/h1-7,9-10,15H,8,11H2,(H,22,25)(H,24,27)
• InChIKey: XVDIWBMDXZBXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[3-(4-fluorophenyl)-1H-pyrazol-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: 13.196035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7190967
• LogD (pH = 7.4): 2.7192714
• Log P: 2.7192743
• 摩尔折射率: 112.6577 cm^3
• 极化性: 38.369213 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4