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

• ChemBase编号: 748102
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-16-17-9-6-10-21(17)11-12-22(16)19(24)14-7-5-8-15(13-14)20-18(23)4-2/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,20,23)
• InChIKey: JOQTZPBMTUNTOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9250913
• LogD (pH = 7.4): 2.9250913
• Log P: 2.9250913
• 摩尔折射率: 95.5391 cm^3
• 极化性: 35.65549 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: 3.06
• LOG S: -4.19
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4