1-({1-[3-(2-methoxyphenyl)benzoyl]pyrrolidin-2-yl}methyl)-1H-pyrazole

• ChemBase ID: 593680
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)C(Cn2nccc2)CCC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C22H23N3O2/c1-27-21-11-3-2-10-20(21)17-7-4-8-18(15-17)22(26)25-14-5-9-19(25)16-24-13-6-12-23-24/h2-4,6-8,10-13,15,19H,5,9,14,16H2,1H3
• InChIKey: AVODHCZQEBAWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[3-(2-methoxyphenyl)benzoyl]pyrrolidin-2-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({1-[3-(2-methoxyphenyl)benzoyl]pyrrolidin-2-yl}methyl)pyrazole
• Synonyms: 1-({1-[(2'-methoxybiphenyl-3-yl)carbonyl]pyrrolidin-2-yl}methyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4558058
• LogD (pH = 7.4): 3.4559362
• Log P: 3.4559379
• Molar Refractivity: 116.7328 cm^3
• Polarizability: 41.52321 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.21
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5