2-methyl-4-(5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol

• ChemBase编号: 366464
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H20N2O3/c1-13-15-5-4-10-19(15)11-12-20(13)17(21)16-7-6-14(23-16)8-9-18(2,3)22/h4-7,10,13,22H,11-12H2,1-3H3
• InChIKey: ILEWJHMZMSVSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2-furyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8482164
• LogD (pH = 7.4): 1.8482162
• Log P: 1.8482164
• 摩尔折射率: 85.2984 cm^3
• 极化性: 32.708168 Å^3
• 极化表面积: 58.61 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.44
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 3