1-[3-(1H-imidazol-1-yl)propyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 646795
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n1nn(cc1c1cc(Cn2nccc2)ccc1)CCCn1cncc1
• Canonical SMILES: n1ccn(c1)CCCn1nnc(c1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N7/c1-4-16(13-24-9-2-6-20-24)12-17(5-1)18-14-25(22-21-18)10-3-8-23-11-7-19-15-23/h1-2,4-7,9,11-12,14-15H,3,8,10,13H2
• InChIKey: GKVBTJVDEGKNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-4-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6395751
• LogD (pH = 7.4): 2.1038702
• Log P: 2.1725256
• Molar Refractivity: 118.4045 cm^3
• Polarizability: 37.14788 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.51
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 7