2-(1H-pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 366411
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C(n2nccc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nnc2n1cccc2)n1cccn1
• InChI: InChI=1S/C18H22N6O/c1-2-15(24-11-5-9-19-24)18(25)22-12-7-14(8-13-22)17-21-20-16-6-3-4-10-23(16)17/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3
• InChIKey: XOIAFNHJMOMJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one
• 别名: 3-{1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.829109
• LogD (pH = 7.4): 0.8294005
• Log P: 0.8294042
• 摩尔折射率: 108.011 cm^3
• 极化性: 35.871414 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4