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

• ChemBase ID: 828648
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H21N3O2/c1-26-18-5-2-4-17(14-18)20-6-3-13-24(20)21(25)16-9-7-15(8-10-16)19-11-12-22-23-19/h2,4-5,7-12,14,20H,3,6,13H2,1H3,(H,22,23)
• InChIKey: QNJPOXQCDPYXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6407158
• LogD (pH = 7.4): 3.6408625
• Log P: 3.6408644
• Molar Refractivity: 101.6684 cm^3
• Polarizability: 39.676178 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4