5-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 439797
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c(c(c3nc(n[nH]3)CCc3ccccc3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(c2[nH]nc(n2)CCc2ccccc2)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C20H22N6/c1-13(2)26-20-17(12-21-26)16(11-14(3)22-20)19-23-18(24-25-19)10-9-15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: DFZRDFDZKAUTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridin-4-yl}-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 1-isopropyl-6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 8.176191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.945477
• LogD (pH = 7.4): 3.8812442
• Log P: 3.9464326
• 摩尔折射率: 124.7541 cm^3
• 极化性: 39.62887 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5