1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 416337
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2noc(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-15-12-16(22-26-15)19(25)23-9-6-14(7-10-23)18-21-20-17-5-3-4-8-24(17)18/h3-5,8,12-14H,6-7,9-11H2,1-2H3
• InChIKey: ASWPHLCZWMHKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(5-isobutylisoxazol-3-yl)carbonyl]piperidin-4-yl}[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): 1.6937336
• LogD (pH = 7.4): 1.6939219
• Log P: 1.6939243
• 摩尔折射率: 101.1546 cm^3
• 极化性: 36.62286 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4