3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide

• ChemBase编号: 545337
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(cnn2)cccc1NC(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)Nc1cccn2c1nnc2)C
• InChI: InChI=1S/C18H23N7O2/c1-12(2)9-15-21-17(27-23-15)13-5-3-7-24(10-13)18(26)20-14-6-4-8-25-11-19-22-16(14)25/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,20,26)
• InChIKey: XYXFMWVKAMKVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• 别名: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.997999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6421058
• LogD (pH = 7.4): 1.6421965
• Log P: 1.6423048
• 摩尔折射率: 104.5856 cm^3
• 极化性: 37.12313 Å^3
• 极化表面积: 101.45 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4