N-(3,5-dimethylphenyl)-3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropanamide

• ChemBase编号: 520699
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(=O)Nc2cc(cc(c2)C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-4-17-18-6-5-7-22(18)8-9-23(17)20(25)13-19(24)21-16-11-14(2)10-15(3)12-16/h5-7,10-12,17H,4,8-9,13H2,1-3H3,(H,21,24)
• InChIKey: KIIJLCHGTPDTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4860437
• LogD (pH = 7.4): 3.486043
• Log P: 3.486044
• 摩尔折射率: 100.0825 cm^3
• 极化性: 37.562347 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.57
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4