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

• ChemBase ID: 590094
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(c(c[nH]n1)CNC1CN(Cc2ccccc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H25FN4O/c1-28-19-7-8-20(21(23)11-19)22-17(13-25-26-22)12-24-18-9-10-27(15-18)14-16-5-3-2-4-6-16/h2-8,11,13,18,24H,9-10,12,14-15H2,1H3,(H,25,26)
• InChIKey: FJGYDOOCYRRADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.558741
• Log P: 3.5452044
• Molar Refractivity: 109.6355 cm^3
• Polarizability: 43.229267 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.210234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49749467

供应商提供(Chembridge)

• Log P: 3.79
• LOG S: -2.89
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2