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

• ChemBase ID: 655700
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(nn(c1CCNC(=O)c1cc(OC)ccc1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCc1nc(nn1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-9-5-8-18(14-19)22(27)23-13-12-20-24-21(17-10-11-17)25-26(20)15-16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3,(H,23,27)
• InChIKey: CCLJQBSYCLREFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5263267
• LogD (pH = 7.4): 3.526376
• Log P: 3.5263767
• Molar Refractivity: 119.849 cm^3
• Polarizability: 40.94936 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8