2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase编号: 494307
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H24N4O/c1-5-15-12(2)18-21(13(15)3)11-17(22)20-10-9-19-8-6-7-16(19)14(20)4/h6-8,14H,5,9-11H2,1-4H3
• InChIKey: ZGVNFTBIXYCDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• 别名: 2-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9993572
• LogD (pH = 7.4): 2.0014777
• Log P: 2.0015047
• 摩尔折射率: 98.6404 cm^3
• 极化性: 33.09036 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.68
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3