1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole

• ChemBase ID: 445528
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(n(C(Cn2ncnc2)C)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(n1ccnc1c1ccc(cc1C)n1cccn1)Cn1ncnc1
• InChI: InChI=1S/C18H19N7/c1-14-10-16(25-8-3-6-21-25)4-5-17(14)18-20-7-9-24(18)15(2)11-23-13-19-12-22-23/h3-10,12-13,15H,11H2,1-2H3
• InChIKey: HNLKPZDDTHKSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-{2-[2-methyl-4-(pyrazol-1-yl)phenyl]imidazol-1-yl}propyl)-1,2,4-triazole
• Synonyms: 1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0186532
• LogD (pH = 7.4): 2.6360233
• Log P: 2.6620984
• Molar Refractivity: 118.9993 cm^3
• Polarizability: 37.129658 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.86
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5