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

• ChemBase编号: 410421
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12c(c(c3nc(n[nH]3)C3CC3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(c2[nH]nc(n2)C2CC2)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C15H18N6/c1-8(2)21-15-12(7-16-21)11(6-9(3)17-15)14-18-13(19-20-14)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,18,19,20)
• InChIKey: QVRFFVQNQROOTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7601395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.432903
• LogD (pH = 7.4): 2.283301
• Log P: 2.4352732
• 摩尔折射率: 102.8304 cm^3
• 极化性: 31.207258 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.61
• LOG S: -2.63
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3