N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide

• ChemBase编号: 532133
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)Nc1c(C)noc1C
• InChI: InChI=1S/C17H20N6O2/c1-11-15(12(2)25-21-11)18-17(24)22-9-6-13(7-10-22)16-20-19-14-5-3-4-8-23(14)16/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: DSDPAPIIGBTMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.716384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23865142
• LogD (pH = 7.4): 0.23865683
• Log P: 0.23885852
• 摩尔折射率: 96.9058 cm^3
• 极化性: 34.2226 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.45
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 2