3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 765549
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2CC(c3nc(no3)CCOC)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H25N5O3/c1-25-10-7-16-20-17(26-21-16)13-5-4-8-22(12-13)18(24)14-11-19-23-9-3-2-6-15(14)23/h11,13H,2-10,12H2,1H3
• InChIKey: XNAQTMJFMPTVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.032424
• LogD (pH = 7.4): 1.0324615
• Log P: 1.032462
• 摩尔折射率: 108.8525 cm^3
• 极化性: 35.865067 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.1
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5