1-benzyl-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 471171
• Molecular Formular: C21H22F2N4
• Molecular Mass: 368.4229864
• Monoisotopic Mass: 368.18125316
• SMILES: c1(c(c[nH]n1)CNC1CN(Cc2ccccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22F2N4/c22-17-6-7-19(20(23)10-17)21-16(12-25-26-21)11-24-18-8-9-27(14-18)13-15-4-2-1-3-5-15/h1-7,10,12,18,24H,8-9,11,13-14H2,(H,25,26)
• InChIKey: APCXSKTWNJOYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.19705625
• LogD (pH = 7.4): 1.8591987
• Log P: 3.8455777
• Molar Refractivity: 103.3887 cm^3
• Polarizability: 40.34943 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.182521
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.88
• LOG S: -3.32
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3