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

• ChemBase编号: 555555
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H24N6O/c21-11-16-7-6-15(12-22-16)20(27)23-13-17-10-19-14-25(8-9-26(19)24-17)18-4-2-1-3-5-18/h6-7,10,12,18H,1-5,8-9,13-14H2,(H,23,27)
• InChIKey: QKZMCCHUNFCVIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.419446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39894876
• LogD (pH = 7.4): 1.3100231
• Log P: 1.7947848
• 摩尔折射率: 113.685 cm^3
• 极化性: 38.909496 Å^3
• 极化表面积: 86.84 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.55
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4