2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one

• ChemBase编号: 784137
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H25N5O2/c1-15-22(17(3)28)16(2)27(23-15)14-21(29)25-9-10-26-20(13-25)12-19(24-26)11-18-7-5-4-6-8-18/h4-8,12H,9-11,13-14H2,1-3H3
• InChIKey: ZIMWLRHAIMSTLB-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-benzyl-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-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 1-{1-[2-(2-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2737923
• LogD (pH = 7.4): 1.2745869
• Log P: 1.274597
• 摩尔折射率: 133.5435 cm^3
• 极化性: 41.849243 Å^3
• 极化表面积: 73.02 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.92
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5