3-[1-butyl-3-(carbamoylmethyl)-1H-1,2,4-triazol-5-yl]benzoic acid

• ChemBase ID: 487439
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nc(nn1CCCC)CC(=O)N)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCCCn1nc(nc1c1cccc(c1)C(=O)O)CC(=O)N
• InChI: InChI=1S/C15H18N4O3/c1-2-3-7-19-14(17-13(18-19)9-12(16)20)10-5-4-6-11(8-10)15(21)22/h4-6,8H,2-3,7,9H2,1H3,(H2,16,20)(H,21,22)
• InChIKey: SAVDWSQMDNRGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-3-(carbamoylmethyl)-1H-1,2,4-triazol-5-yl]benzoic acid
• IUPAC Traditional name: 3-[2-butyl-5-(carbamoylmethyl)-1,2,4-triazol-3-yl]benzoic acid
• Synonyms: 3-[3-(2-amino-2-oxoethyl)-1-butyl-1H-1,2,4-triazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9229624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5272533
• LogD (pH = 7.4): -1.1175342
• Log P: 2.1123798
• Molar Refractivity: 103.1576 cm^3
• Polarizability: 31.0512 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.17
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 7