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

• ChemBase编号: 570176
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1c(C)nn(c1C)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C19H27N5O/c1-10-15(11(2)24(23-10)19(3,4)5)13-9-14(25)20-18-16(13)17(21-22-18)12-7-6-8-12/h12-13H,6-9H2,1-5H3,(H2,20,21,22,25)
• InChIKey: HDMSPUGJDDLLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7148426
• LogD (pH = 7.4): 2.716678
• Log P: 2.716734
• 摩尔折射率: 112.2247 cm^3
• 极化性: 36.901615 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3