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

• ChemBase编号: 561949
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)NC1CCCCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(22-16-7-3-1-4-8-16)21-14-17-13-19-15-24(11-12-25(19)23-17)18-9-5-2-6-10-18/h13,16,18H,1-12,14-15H2,(H2,21,22,26)
• InChIKey: YQZHGCCETJEKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 1-cyclohexyl-3-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N-cyclohexyl-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: 14.767758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41201323
• LogD (pH = 7.4): 2.1209824
• Log P: 2.6057374
• 摩尔折射率: 114.4094 cm^3
• 极化性: 40.041233 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: 2.4
• LOG S: -3.87
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4