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

• ChemBase编号: 316822
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12n(nc(c1)CNC(=O)Cc1ncccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(13-16-6-4-5-9-21-16)22-14-17-12-19-15-24(10-11-25(19)23-17)18-7-2-1-3-8-18/h4-6,9,12,18H,1-3,7-8,10-11,13-15H2,(H,22,26)
• InChIKey: NIDVGWLOXOLHEL-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-(pyridin-2-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.859251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.302131
• LogD (pH = 7.4): 1.4337356
• Log P: 1.918854
• 摩尔折射率: 112.0148 cm^3
• 极化性: 39.11881 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5