N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methoxybenzamide

• ChemBase ID: 724316
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H18N4O2/c1-21-12-4-2-3-11(9-12)15(20)16-8-7-13-17-14(19-18-13)10-5-6-10/h2-4,9-10H,5-8H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: KMSOEZUTSXVVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methoxybenzamide
• IUPAC Traditional name: N-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-3-methoxybenzamide
• Synonyms: N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.657413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7645714
• LogD (pH = 7.4): 1.7422537
• Log P: 1.764949
• Molar Refractivity: 80.0204 cm^3
• Polarizability: 29.620413 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -2.67
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6