1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethan-1-one

• ChemBase编号: 531529
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12n(nc(c1)CN(Cc1ccccc1)C)CCN(C(=O)CC1C=CCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CC1C=CCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-24(15-19-9-3-2-4-10-19)16-20-14-21-17-25(11-12-26(21)23-20)22(27)13-18-7-5-6-8-18/h2-5,7,9-10,14,18H,6,8,11-13,15-17H2,1H3
• InChIKey: OCMAYUKBGDMSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[benzyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(cyclopent-2-en-1-yl)ethanone
• 别名: N-benzyl-1-[5-(2-cyclopenten-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0000079
• LogD (pH = 7.4): 2.3993638
• Log P: 2.5608282
• 摩尔折射率: 120.6098 cm^3
• 极化性: 41.70572 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6