1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 766102
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H25N7O2/c1-13-19-16(21-26-13)12-22-6-8-23(9-7-22)17(25)3-2-14-10-15-11-18-4-5-24(15)20-14/h10,18H,2-9,11-12H2,1H3
• InChIKey: ZYYKFEGXYAMHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-3-oxopropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8777916
• LogD (pH = 7.4): -1.1696839
• Log P: -0.73071617
• 摩尔折射率: 108.4485 cm^3
• 极化性: 36.635788 Å^3
• 极化表面积: 92.32 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: 7
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.24
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5