3-(3-methoxyphenyl)-5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 564930
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C22H23N3O3/c1-27-16-8-5-7-15(13-16)18-14-19(24-23-18)22(26)25-12-6-10-20(25)17-9-3-4-11-21(17)28-2/h3-5,7-9,11,13-14,20H,6,10,12H2,1-2H3,(H,23,24)
• InChIKey: RMADENCDZMWUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(3-methoxyphenyl)-5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.322824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4031138
• LogD (pH = 7.4): 3.398164
• Log P: 3.4031942
• Molar Refractivity: 108.0091 cm^3
• Polarizability: 42.191017 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.6
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5