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

• ChemBase编号: 314331
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(F)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H26FN5O/c21-15-5-4-6-16(11-15)23-20(27)22-13-17-12-19-14-25(9-10-26(19)24-17)18-7-2-1-3-8-18/h4-6,11-12,18H,1-3,7-10,13-14H2,(H2,22,23,27)
• InChIKey: LJDWNTHZEMVISW-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-(3-fluorophenyl)urea
• IUPAC传统名: 3-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-(3-fluorophenyl)urea
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 12.98808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77301323
• LogD (pH = 7.4): 2.4819813
• Log P: 2.9667373
• 摩尔折射率: 115.17 cm^3
• 极化性: 38.974403 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: 2.96
• LOG S: -4.44
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4