N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 550247
• Molecular Formular: C14H22N6O2
• Molecular Mass: 306.36348
• Monoisotopic Mass: 306.18042397
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)C(n1c(ncc1)C(C)C)C)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H22N6O2/c1-9(2)12-15-7-8-20(12)10(3)13(21)16-6-5-11-17-18-14(22)19(11)4/h7-10H,5-6H2,1-4H3,(H,16,21)(H,18,22)
• InChIKey: OYOLPPNLQZCTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44003505
• LogD (pH = 7.4): 0.3769782
• Log P: 0.5106791
• Molar Refractivity: 81.0516 cm^3
• Polarizability: 30.93747 Å^3
• Polar Surface Area: 91.62 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: -1.72
• LOG S: -1.27
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 6