3-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 833630
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(ncnc1)c1c(CNC(=O)CCn2c(ncc2)C)cccc1
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H18N6O/c1-13-18-7-9-21(13)8-6-16(23)19-10-14-4-2-3-5-15(14)22-12-17-11-20-22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,19,23)
• InChIKey: IGIYCFAEZPVXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55554926
• LogD (pH = 7.4): 0.21330214
• Log P: 0.45701808
• Molar Refractivity: 88.0015 cm^3
• Polarizability: 33.26676 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -3.19
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6