2-[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: 770258
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)N2C(c3nc(no3)CCOC)CCCC2)c2n(nc1)CCCC2
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H25N5O3/c1-25-11-8-16-20-17(26-21-16)15-7-2-4-9-22(15)18(24)13-12-19-23-10-5-3-6-14(13)23/h12,15H,2-11H2,1H3
• InChIKey: OKMBABCFFJKDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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: 2-[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-({2-[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): 1.3226871
• LogD (pH = 7.4): 1.3227245
• Log P: 1.3227249
• 摩尔折射率: 108.5965 cm^3
• 极化性: 35.86419 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: 0.0
• LOG S: -3.13
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5