1-{[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 857798
• Molecular Formular: C17H21FN6
• Molecular Mass: 328.3872432
• Monoisotopic Mass: 328.18117292
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)Cn1c(cc(n1)C)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nc(cc1N)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN6/c1-11(2)8-16-20-17(10-23-15(19)9-12(3)21-23)24(22-16)14-6-4-13(18)5-7-14/h4-7,9,11H,8,10,19H2,1-3H3
• InChIKey: VGLYYTOOYHBZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-5-methylpyrazol-3-amine
• Synonyms: 1-{[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9671657
• LogD (pH = 7.4): 2.9904819
• Log P: 2.9907875
• Molar Refractivity: 103.5993 cm^3
• Polarizability: 34.528225 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.11
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 5