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

• ChemBase ID: 783674
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(1H-imidazol-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[3-(imidazol-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(5-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-furyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01793118
• LogD (pH = 7.4): 0.44666702
• Log P: 0.5102607
• Molar Refractivity: 83.2101 cm^3
• Polarizability: 31.845455 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -2.1
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4