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

• ChemBase编号: 542596
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(19-14-22-20-8-4-5-9-26(19)20)23-13-16-12-18-15-25(10-11-27(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,23,28)
• InChIKey: XFKFZBWAGHNXGF-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)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.018436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80102044
• LogD (pH = 7.4): 0.9908644
• Log P: 1.4768155
• 摩尔折射率: 120.2482 cm^3
• 极化性: 40.929012 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: 2.08
• LOG S: -3.74
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4