2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1-methyl-1H-imidazole

• ChemBase编号: 347916
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H22N4O/c1-3-17-18-9-6-11-23(18)13-14-24(17)20(25)16-8-5-4-7-15(16)19-21-10-12-22(19)2/h4-12,17H,3,13-14H2,1-2H3
• InChIKey: GWDDLSLLHJHWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1-methylimidazole
• 别名: 1-ethyl-2-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-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): 2.6248233
• LogD (pH = 7.4): 3.102821
• Log P: 3.1168215
• 摩尔折射率: 109.0023 cm^3
• 极化性: 37.785973 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.76
• LOG S: -3.14
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3