{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase ID: 406377
• Molecular Formular: C21H21ClFN3O
• Molecular Mass: 385.8623432
• Monoisotopic Mass: 385.13571821
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC1OCCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1CCCO1
• InChI: InChI=1S/C21H21ClFN3O/c22-20-6-2-1-5-19(20)21-15(12-24-13-18-4-3-11-27-18)14-26(25-21)17-9-7-16(23)8-10-17/h1-2,5-10,14,18,24H,3-4,11-13H2
• InChIKey: VQSYRNOUSCWVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)amine
• Synonyms: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7229878
• LogD (pH = 7.4): 3.0919402
• Log P: 4.8158245
• Molar Refractivity: 105.7078 cm^3
• Polarizability: 42.41588 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.79
• LOG S: -5.42
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6