N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[methyl(phenyl)amino]acetamide

• ChemBase编号: 563229
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)CN(c1ccccc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN(c1ccccc1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-25(19-8-4-2-5-9-19)17-22(28)23-15-18-14-21-16-26(12-13-27(21)24-18)20-10-6-3-7-11-20/h2,4-5,8-9,14,20H,3,6-7,10-13,15-17H2,1H3,(H,23,28)
• InChIKey: LONOSHCAJGOPPQ-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)-2-[methyl(phenyl)amino]acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[methyl(phenyl)amino]acetamide
• 别名: N~1~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N~2~-methyl-N~2~-phenylglycinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.86656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50521874
• LogD (pH = 7.4): 2.2141914
• Log P: 2.698955
• 摩尔折射率: 123.7493 cm^3
• 极化性: 43.002785 Å^3
• 极化表面积: 53.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.86
• 极化表面积: 53.4 Å^2