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

• ChemBase编号: 583407
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCc1cccnc1
• InChI: InChI=1S/C14H16N4O/c19-14(4-3-11-2-1-6-15-8-11)18-7-5-13-12(10-18)9-16-17-13/h1-2,6,8-9H,3-5,7,10H2,(H,16,17)
• InChIKey: PFEKLASKTGNYSI-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}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 5-(3-pyridin-3-ylpropanoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48470294
• LogD (pH = 7.4): 0.57534575
• Log P: 0.5766689
• 摩尔折射率: 72.4571 cm^3
• 极化性: 27.357391 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3