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

• ChemBase编号: 761903
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C15H21N5OS/c1-3-11-12-6-5-7-19(12)8-9-20(11)14(21)10-22-15-16-13(4-2)17-18-15/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: RACOJHJGGLJJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.593563
• LogD (pH = 7.4): 2.5382276
• Log P: 2.5943298
• 摩尔折射率: 89.3702 cm^3
• 极化性: 33.61223 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.59
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5