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

• ChemBase编号: 439881
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2n(nc(c2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1cc2n(n1)CCN(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-11-18-13-23(9-10-24(18)21-14)20(26)12-19-15(2)22-25(16(19)3)17-7-5-4-6-8-17/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: XOBXYIOUDNOLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethanone
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6986694
• LogD (pH = 7.4): 1.7003121
• Log P: 1.7003331
• 摩尔折射率: 113.1001 cm^3
• 极化性: 38.773445 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3