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

• ChemBase ID: 689379
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(c(nc(n1)CC1CC1)COC)c1c(C(=O)O)cccc1
• Canonical SMILES: COCc1nc(nn1c1ccccc1C(=O)O)CC1CC1
• InChI: InChI=1S/C15H17N3O3/c1-21-9-14-16-13(8-10-6-7-10)17-18(14)12-5-3-2-4-11(12)15(19)20/h2-5,10H,6-9H2,1H3,(H,19,20)
• InChIKey: ZCIXXFCDTIEGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.35183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1569571
• LogD (pH = 7.4): -1.1673312
• Log P: 2.293974
• Molar Refractivity: 78.3428 cm^3
• Polarizability: 29.80161 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.22
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6