{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 406761
• Molecular Formular: C23H22FN5O
• Molecular Mass: 403.4520832
• Monoisotopic Mass: 403.18083857
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1ncncc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1ccncn1)C)c1ccccc1
• InChI: InChI=1S/C23H22FN5O/c1-28(15-18-10-11-25-16-26-18)13-17-14-29(19-6-4-3-5-7-19)27-23(17)21-9-8-20(30-2)12-22(21)24/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: DVUPTRDSOSPILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• Synonyms: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6602616
• LogD (pH = 7.4): 3.8190722
• Log P: 3.9010022
• Molar Refractivity: 115.1609 cm^3
• Polarizability: 45.386654 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.38
• LOG S: -3.89
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6