2-[5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 501059
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: C1(c2n(nc(n2)COc2ccc(cc2)OC)CC(=O)O)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)OCc1nn(c(n1)C1(CC1)C(=O)N)CC(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-24-10-2-4-11(5-3-10)25-9-12-18-15(16(6-7-16)14(17)23)20(19-12)8-13(21)22/h2-5H,6-9H2,1H3,(H2,17,23)(H,21,22)
• InChIKey: JKEADSVCCSUYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1-carbamoylcyclopropyl)-3-(4-methoxyphenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-[1-(aminocarbonyl)cyclopropyl]-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2107768
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3630017
• LogD (pH = 7.4): -2.5849915
• Log P: 0.9085987
• Molar Refractivity: 97.1501 cm^3
• Polarizability: 33.062534 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.43
• LOG S: -2.67
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 8