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

• ChemBase编号: 495612
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)C)O)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-7-8-16(11-20(15)26)21(27)22-13-17-12-19-14-24(9-10-25(19)23-17)18-5-3-2-4-6-18/h7-8,11-12,18,26H,2-6,9-10,13-14H2,1H3,(H,22,27)
• InChIKey: IZOOEZCEWTZYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.216736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7870591
• LogD (pH = 7.4): 2.4894001
• Log P: 2.7739694
• 摩尔折射率: 117.5144 cm^3
• 极化性: 40.330772 Å^3
• 极化表面积: 70.39 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: 2.64
• LOG S: -3.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4