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

• ChemBase编号: 463838
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(19-14-23-27-9-5-4-8-20(19)27)22-13-16-12-18-15-25(10-11-26(18)24-16)17-6-2-1-3-7-17/h4-5,8-9,12,14,17H,1-3,6-7,10-11,13,15H2,(H,22,28)
• InChIKey: AEMUJCRIUBZMAH-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)pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.414879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.106704086
• LogD (pH = 7.4): 1.815686
• Log P: 2.300448
• 摩尔折射率: 130.4122 cm^3
• 极化性: 41.58941 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.66
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4