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

• ChemBase编号: 660317
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)cc(n[nH]1)c1cscc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C17H18N4OS/c1-2-15-16-4-3-6-20(16)7-8-21(15)17(22)14-10-13(18-19-14)12-5-9-23-11-12/h3-6,9-11,15H,2,7-8H2,1H3,(H,18,19)
• InChIKey: QVXSTMIZWZIWEW-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}-3-(thiophen-3-yl)-1H-pyrazole
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(thiophen-3-yl)-2H-pyrazole
• 别名: 1-ethyl-2-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.229994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0244565
• LogD (pH = 7.4): 3.018328
• Log P: 3.0245478
• 摩尔折射率: 91.4841 cm^3
• 极化性: 35.36013 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3