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

• ChemBase编号: 722237
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-25-20-18(19(24-25)12-5-3-2-4-6-12)13(11-17(26)22-20)15-7-8-16(27-15)14-9-10-21-23-14/h2-10,13H,11H2,1H3,(H,21,23)(H,22,26)
• InChIKey: FZUKIYNZNCZFAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.89807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7271543
• LogD (pH = 7.4): 2.7272203
• Log P: 2.7272224
• 摩尔折射率: 112.5474 cm^3
• 极化性: 40.07094 Å^3
• 极化表面积: 88.74 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: 2
• Log P: 2.83
• LOG S: -4.24
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3