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

• ChemBase编号: 685234
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CNC(=O)C(n1ncnc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7O/c1-14(25-13-19-12-21-25)18(26)20-10-15-9-17-11-23(7-8-24(17)22-15)16-5-3-2-4-6-16/h9,12-14,16H,2-8,10-11H2,1H3,(H,20,26)
• InChIKey: GGXZQQVNCULOLV-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.095859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2929114
• LogD (pH = 7.4): 0.416249
• Log P: 0.90101576
• 摩尔折射率: 121.8921 cm^3
• 极化性: 37.808804 Å^3
• 极化表面积: 80.87 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: -0.22
• LOG S: -2.93
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5