3-(3-methoxyphenyl)-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 323629
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-15-7-3-4-10-18(15)20-11-6-12-25(20)22(26)19-14-23-24-21(19)16-8-5-9-17(13-16)27-2/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3,(H,23,24)
• InChIKey: KIOIDLILYGAWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1542587
• LogD (pH = 7.4): 4.1539965
• Log P: 4.154286
• Molar Refractivity: 106.7096 cm^3
• Polarizability: 41.452915 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: 2.79
• LOG S: -4.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4