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

• ChemBase编号: 618310
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(C(c3n[nH]c(c3)C(C)(C)C)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2n[nH]c(c2)C(C)(C)C)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-19(2,3)16-8-15(23-24-16)13-7-17(26)22-18-14(13)10-21-25(18)11-12-5-4-6-20-9-12/h4-6,8-10,13H,7,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: XJNRAKJSNMRZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7209727
• LogD (pH = 7.4): 1.8583587
• Log P: 1.8605182
• 摩尔折射率: 111.2748 cm^3
• 极化性: 37.277138 Å^3
• 极化表面积: 88.49 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: 1.11
• LOG S: -1.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4