5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-3-propyl-1H-pyrazole

• ChemBase编号: 771847
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCn2c(C1CC)ccc2)C
• InChI: InChI=1S/C17H24N4O/c1-4-7-13-12-16(19(3)18-13)17(22)21-11-10-20-9-6-8-15(20)14(21)5-2/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3
• InChIKey: JQIFDKVKHWAFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-3-propyl-1H-pyrazole
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-3-propylpyrazole
• 别名: 1-ethyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): 2.6110933
• LogD (pH = 7.4): 2.6111798
• Log P: 2.611181
• 摩尔折射率: 98.6495 cm^3
• 极化性: 32.95828 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.35
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4