2-(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 589402
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H20N4O2/c1-2-16-17-7-5-9-22(17)10-11-23(16)19(25)15-12-14(20-21-15)13-6-3-4-8-18(13)24/h3-9,12,16,24H,2,10-11H2,1H3,(H,20,21)
• InChIKey: KNISPEZQGFMCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-{5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.798718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9403162
• LogD (pH = 7.4): 2.923706
• Log P: 2.9405406
• 摩尔折射率: 96.3592 cm^3
• 极化性: 37.30934 Å^3
• 极化表面积: 74.15 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: 2
• Log P: 1.8
• LOG S: -2.61
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3