[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 382135
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(n[nH]c1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H24FN5O/c1-5-25-13(3)16(12(2)24-25)11-21-9-15-10-22-23-19(15)14-6-7-18(26-4)17(20)8-14/h6-8,10,21H,5,9,11H2,1-4H3,(H,22,23)
• InChIKey: QMFOBEZDXLRVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1324534
• LogD (pH = 7.4): 1.5312814
• Log P: 2.6939576
• Molar Refractivity: 112.443 cm^3
• Polarizability: 38.980045 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -3.74
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5