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

• ChemBase编号: 558048
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(CC)CC)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)CC
• InChI: InChI=1S/C18H23N3O/c1-3-13(4-2)18(22)21-11-10-16-15(12-21)17(20-19-16)14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,19,20)
• InChIKey: SKVVXGXXTKQCIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0668125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.342551
• LogD (pH = 7.4): 3.342643
• Log P: 3.3426442
• 摩尔折射率: 89.0244 cm^3
• 极化性: 35.161037 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4