4-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]benzoic acid

• ChemBase ID: 852275
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)O)cc1)Cc1ncn[nH]1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C19H15N5O2/c25-19(26)15-8-6-14(7-9-15)18-17(13-4-2-1-3-5-13)21-12-24(18)10-16-20-11-22-23-16/h1-9,11-12H,10H2,(H,25,26)(H,20,22,23)
• InChIKey: XORVQPKAYOVDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]benzoic acid
• IUPAC Traditional name: 4-[5-phenyl-3-(2H-1,2,4-triazol-3-ylmethyl)imidazol-4-yl]benzoic acid
• Synonyms: 4-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.894048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3550932
• LogD (pH = 7.4): -0.18488178
• Log P: 1.5537074
• Molar Refractivity: 97.7447 cm^3
• Polarizability: 38.64691 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -4.06
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5