N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 492272
• Molecular Formular: C17H16F3N5O
• Molecular Mass: 363.3370496
• Monoisotopic Mass: 363.13069482
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(Nc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5O/c1-11(23-15-7-8-21-16(24-15)17(18,19)20)12-9-22-25(10-12)13-3-5-14(26-2)6-4-13/h3-11H,1-2H3,(H,21,23,24)
• InChIKey: OWRVHAGDEYLSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.7369738
• Molar Refractivity: 92.7205 cm^3
• Polarizability: 33.6182 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.40304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7368937
• LogD (pH = 7.4): 3.7369728

供应商提供(Chembridge)

• Log P: 1.78
• LOG S: -3.79
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1