4-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 454011
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1(C2CN(C(=O)c3oc(C#CC(O)(C)C)cc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-9-13(2)21(19-12)14-10-20(11-14)17(22)16-6-5-15(24-16)7-8-18(3,4)23/h5-6,9,14,23H,10-11H2,1-4H3
• InChIKey: RXCWZGYIMKOUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-furyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.101191
• LogD (pH = 7.4): 1.1038522
• Log P: 1.1038865
• Molar Refractivity: 99.1378 cm^3
• Polarizability: 33.518982 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: 0.2
• LOG S: -3.07
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4