N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 576151
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1CNC(=O)CCc1nn2c(c1)CNCC2)C1CCCCC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c25-16(7-6-14-10-15-11-19-8-9-24(15)22-14)20-12-17-21-18(23-26-17)13-4-2-1-3-5-13/h10,13,19H,1-9,11-12H2,(H,20,25)
• InChIKey: HMENOJVUYMMFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.666343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93825436
• LogD (pH = 7.4): 0.74364364
• Log P: 1.1822699
• 摩尔折射率: 108.7039 cm^3
• 极化性: 36.937744 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6