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

• ChemBase编号: 756866
• 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)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C17H24N4O/c1-4-8-21-13(3)14(12-18-21)17(22)20-11-10-19-9-6-7-16(19)15(20)5-2/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3
• InChIKey: VYUSWQLHSGYPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methyl-1-propylpyrazole
• 别名: 1-ethyl-2-[(5-methyl-1-propyl-1H-pyrazol-4-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): 2.4935532
• LogD (pH = 7.4): 2.4935963
• Log P: 2.4935968
• 摩尔折射率: 99.3749 cm^3
• 极化性: 32.958652 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: 2.92
• LOG S: -3.88
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4