4-{5-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 783674
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(n2cncc2)CC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C17H19N3O3/c1-17(2,22)7-5-14-3-4-15(23-14)16(21)19-9-6-13(11-19)20-10-8-18-12-20/h3-4,8,10,12-13,22H,6,9,11H2,1-2H3
• InChIKey: AUHNDGDXYJRGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[3-(imidazol-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-furyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.58387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.01793118
• LogD (pH = 7.4): 0.44666702
• Log P: 0.5102607
• 摩尔折射率: 83.2101 cm^3
• 极化性: 31.845455 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.1
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4