1,3,5-trimethyl-4-[5-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-1H-pyrazole

• ChemBase编号: 635419
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c2nc3n(ncc3cc2c2ccccc2)C(C)C)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1nc2c(cc1c1ccccc1)cnn2C(C)C)C)C
• InChI: InChI=1S/C21H23N5/c1-13(2)26-21-17(12-22-26)11-18(16-9-7-6-8-10-16)20(23-21)19-14(3)24-25(5)15(19)4/h6-13H,1-5H3
• InChIKey: DTGGSYDKHLEUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-4-[5-phenyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]-1H-pyrazole
• IUPAC传统名: 4-{1-isopropyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl}-1,3,5-trimethylpyrazole
• 别名: 1-isopropyl-5-phenyl-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7811663
• LogD (pH = 7.4): 3.7822354
• Log P: 3.782249
• 摩尔折射率: 126.7972 cm^3
• 极化性: 42.650803 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -6.08
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2