1-({4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 734020
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H27N3O2/c1-17-15-18(2)27(25-17)16-19-10-12-20(13-11-19)24(28)26-14-6-8-22(26)21-7-4-5-9-23(21)29-3/h4-5,7,9-13,15,22H,6,8,14,16H2,1-3H3
• InChIKey: YKVHNZZEMUXPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-({4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• Synonyms: 1-(4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}benzyl)-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7841012
• LogD (pH = 7.4): 3.7868342
• Log P: 3.7868693
• Molar Refractivity: 126.474 cm^3
• Polarizability: 43.59103 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: 2.84
• LOG S: -4.46
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5