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

• ChemBase编号: 817394
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(cccc1C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-7-6-8-17(2)21(16)24-22(28)23-14-18-13-20-15-26(11-12-27(20)25-18)19-9-4-3-5-10-19/h6-8,13,19H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,28)
• InChIKey: DGUKFVHWHPQECQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6571541
• LogD (pH = 7.4): 3.366123
• Log P: 3.850878
• 摩尔折射率: 125.036 cm^3
• 极化性: 42.831623 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.88
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4