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

• ChemBase编号: 772057
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-3-17-19-10-7-13-23(19)14-15-24(17)21(25)20-12-11-18(22(20)2)16-8-5-4-6-9-16/h4-13,17H,3,14-15H2,1-2H3
• InChIKey: VFSPPWMIIDHQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-5-phenyl-1H-pyrrole
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-5-phenylpyrrole
• 别名: 1-ethyl-2-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.777633
• LogD (pH = 7.4): 3.777633
• Log P: 3.777633
• 摩尔折射率: 100.5959 cm^3
• 极化性: 39.38942 Å^3
• 极化表面积: 30.17 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: 1
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.67
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 3