1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 667054
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCCn1cncn1
• InChI: InChI=1S/C12H16N6O/c19-12(2-1-4-18-9-13-8-15-18)17-5-3-11-10(7-17)6-14-16-11/h6,8-9H,1-5,7H2,(H,14,16)
• InChIKey: LKRPTWJEIIAAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54327744
• LogD (pH = 7.4): -0.542982
• Log P: -0.542978
• 摩尔折射率: 82.3219 cm^3
• 极化性: 26.074724 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.84
• LOG S: -1.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4