2-(4-acetyl-3,5-dimethyl-1H-pyrazol-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: 332211
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)CN(CC)C)CC1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-6-22(5)10-16-9-17-11-23(7-8-24(17)21-16)18(27)12-25-14(3)19(15(4)26)13(2)20-25/h9H,6-8,10-12H2,1-5H3
• InChIKey: DNZOZIQHLJHCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-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-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: 1-(1-{2-[2-{[ethyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2538986
• LogD (pH = 7.4): -0.6375588
• Log P: -0.31143633
• 摩尔折射率: 126.9992 cm^3
• 极化性: 39.400295 Å^3
• 极化表面积: 76.26 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.33
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6