4-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 852633
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O2/c1-4-18-19-9-6-12-22(19)13-14-23(18)20(24)17-8-5-7-16(15-17)10-11-21(2,3)25/h5-9,12,15,18,25H,4,13-14H2,1-3H3
• InChIKey: QUZGNRJRKCWPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.390491
• LogD (pH = 7.4): 3.3904908
• Log P: 3.390491
• 摩尔折射率: 97.554 cm^3
• 极化性: 37.65478 Å^3
• 极化表面积: 45.47 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: 2.56
• LOG S: -3.84
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4