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

• ChemBase编号: 345209
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C(=O)CC1c3c(CC1)cccc3)C2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C21H28N4O/c1-3-23(2)14-18-13-19-15-24(10-11-25(19)22-18)21(26)12-17-9-8-16-6-4-5-7-20(16)17/h4-7,13,17H,3,8-12,14-15H2,1-2H3
• InChIKey: AMTZBIMPECNWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: N-{[5-(2,3-dihydro-1H-inden-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3712309
• LogD (pH = 7.4): 1.9870559
• Log P: 2.3131728
• 摩尔折射率: 115.5634 cm^3
• 极化性: 40.02353 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5