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

• ChemBase编号: 723140
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12(2)15-10-14(21-25-15)18(24)22-8-5-6-13(11-22)17-20-19-16-7-3-4-9-23(16)17/h3-4,7,9-10,12-13H,5-6,8,11H2,1-2H3
• InChIKey: UNODLSBPTRVCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-3-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): 1.4830356
• LogD (pH = 7.4): 1.4832145
• Log P: 1.4832169
• 摩尔折射率: 96.3226 cm^3
• 极化性: 34.78823 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.22
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3