1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 708122
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2CC(CC2)(c2ccccc2)O)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-27-17-9-5-6-15(12-17)19-18(13-22-23-19)20(25)24-11-10-21(26,14-24)16-7-3-2-4-8-16/h2-9,12-13,26H,10-11,14H2,1H3,(H,22,23)
• InChIKey: DPSUJEHJPKGAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.60479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3571413
• LogD (pH = 7.4): 2.356899
• Log P: 2.3571684
• Molar Refractivity: 103.2057 cm^3
• Polarizability: 40.288727 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.74
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4