3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidine

• ChemBase编号: 414191
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)16-20-17(25-21-16)13-5-4-10-22(11-13)18(24)15-7-3-6-14-8-9-19-23(14)15/h3,6-9,12-13H,4-5,10-11H2,1-2H3
• InChIKey: UCVGLPGORGNMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• 别名: 7-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8390791
• LogD (pH = 7.4): 2.839133
• Log P: 2.8391337
• 摩尔折射率: 105.252 cm^3
• 极化性: 35.433296 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: 0.86
• LOG S: -2.41
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3