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

• ChemBase ID: 614283
• Molecular Formular: C21H21ClFN3O2
• Molecular Mass: 401.8617432
• Monoisotopic Mass: 401.13063283
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC1OCCOC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1OCCOC1
• InChI: InChI=1S/C21H21ClFN3O2/c22-20-4-2-1-3-19(20)21-15(11-24-12-18-14-27-9-10-28-18)13-26(25-21)17-7-5-16(23)6-8-17/h1-8,13,18,24H,9-12,14H2
• InChIKey: CHWFGWHKMLVJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.162612
• LogD (pH = 7.4): 2.6478322
• Log P: 4.1915264
• Molar Refractivity: 107.2413 cm^3
• Polarizability: 43.10615 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -4.63
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6