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

• ChemBase编号: 341792
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C18H21N5O2/c1-18(2,3)16-15-10(9-14(24)20-17(15)23(4)22-16)12-5-6-13(25-12)11-7-8-19-21-11/h5-8,10H,9H2,1-4H3,(H,19,21)(H,20,24)
• InChIKey: VHAMNNBXZYLAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-methyl-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: 3-tert-butyl-1-methyl-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-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: 12.928976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.624815
• LogD (pH = 7.4): 2.625049
• Log P: 2.6250534
• 摩尔折射率: 106.0771 cm^3
• 极化性: 36.40387 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: 2.33
• LOG S: -4.14
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3