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

• ChemBase编号: 676757
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12n(nc(c1)CNc1ncc(C#N)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(nc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H24N6/c20-11-15-6-7-19(21-12-15)22-13-16-10-18-14-24(8-9-25(18)23-16)17-4-2-1-3-5-17/h6-7,10,12,17H,1-5,8-9,13-14H2,(H,21,22)
• InChIKey: CZTMLODTRBMWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.191467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20748149
• LogD (pH = 7.4): 1.9170744
• Log P: 2.4018538
• 摩尔折射率: 110.5892 cm^3
• 极化性: 37.20068 Å^3
• 极化表面积: 69.77 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: 2.46
• LOG S: -3.01
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4