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

• ChemBase编号: 712257
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)Cc1onc(c1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-9-18(26-22-14)11-19(25)20-12-15-10-17-13-23(7-8-24(17)21-15)16-5-3-2-4-6-16/h9-10,16H,2-8,11-13H2,1H3,(H,20,25)
• InChIKey: QLIFSOSWPBMYCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.027148
• LogD (pH = 7.4): 0.6818289
• Log P: 1.1665928
• 摩尔折射率: 110.4547 cm^3
• 极化性: 37.783882 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5