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

• ChemBase编号: 836234
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(C#N)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c22-13-16-5-4-6-17(11-16)24-21(28)23-14-18-12-20-15-26(9-10-27(20)25-18)19-7-2-1-3-8-19/h4-6,11-12,19H,1-3,7-10,14-15H2,(H2,23,24,28)
• InChIKey: JXPFJYOLTISKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48640746
• LogD (pH = 7.4): 2.195376
• Log P: 2.6801314
• 摩尔折射率: 120.6752 cm^3
• 极化性: 41.13356 Å^3
• 极化表面积: 85.98 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: 2
• Log P: 2.58
• LOG S: -4.43
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 4