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

• ChemBase编号: 360513
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)O)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1ccc(cc1)O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-21-9-6-17(7-10-21)8-11-22(28)23-15-18-14-20-16-25(12-13-26(20)24-18)19-4-2-1-3-5-19/h6-7,9-10,14,19,27H,1-5,8,11-13,15-16H2,(H,23,28)
• InChIKey: NBPJRVKVUJXQRM-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-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.512213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6981434
• LogD (pH = 7.4): 2.403796
• Log P: 2.7527938
• 摩尔折射率: 121.1256 cm^3
• 极化性: 42.464005 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6