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

• ChemBase编号: 724379
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(OC)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-20-9-5-6-16(13-20)23-21(27)22-14-17-12-19-15-25(10-11-26(19)24-17)18-7-3-2-4-8-18/h5-6,9,12-13,18H,2-4,7-8,10-11,14-15H2,1H3,(H2,22,23,27)
• InChIKey: GCMKGDVTVOIJIE-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-methoxyphenyl)urea
• IUPAC传统名: 3-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-(3-methoxyphenyl)urea
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N'-(3-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.122126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47264
• LogD (pH = 7.4): 2.1816084
• Log P: 2.666364
• 摩尔折射率: 121.4168 cm^3
• 极化性: 41.82224 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5