1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 664609
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C(=O)Cc1cc(ccc1)C)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)Cc1cccc(c1)C)Cc1cocc1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-3-5-18(10-17)11-22(27)25-7-8-26-21(15-25)12-20(23-26)14-24(2)13-19-6-9-28-16-19/h3-6,9-10,12,16H,7-8,11,13-15H2,1-2H3
• InChIKey: QAFQHEQIKLVFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(3-methylphenyl)ethanone
• 别名: (3-furylmethyl)methyl({5-[(3-methylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6050568
• LogD (pH = 7.4): 2.5120726
• Log P: 2.5532217
• 摩尔折射率: 120.5934 cm^3
• 极化性: 41.6792 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6