3-{4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole

• ChemBase ID: 846691
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C18H17N3O2/c22-18(21-11-1-3-16(21)17-4-2-12-23-17)14-7-5-13(6-8-14)15-9-10-19-20-15/h2,4-10,12,16H,1,3,11H2,(H,19,20)
• InChIKey: BGYHFHXQCCQCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 3-{4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole
• Synonyms: 3-(4-{[2-(2-furyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8586338
• LogD (pH = 7.4): 2.8587804
• Log P: 2.8587823
• Molar Refractivity: 87.5961 cm^3
• Polarizability: 34.007366 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.72
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3