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

• ChemBase ID: 751266
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1n[nH]c(c1)Cn1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1cc([nH]n1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C15H20N8O2/c1-8(2)13-16-4-5-23(13)7-10-6-11(20-19-10)14(24)17-9(3)12-18-15(25)22-21-12/h4-6,8-9H,7H2,1-3H3,(H,17,24)(H,19,20)(H2,18,21,22,25)
• InChIKey: XJLMAGYQPRZLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.196387
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.39810807
• LogD (pH = 7.4): 0.3606741
• Log P: 0.29851294
• Molar Refractivity: 90.4326 cm^3
• Polarizability: 33.42482 Å^3
• Polar Surface Area: 129.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -2.54
• LOG S: -0.85
• Polar Surface Area: 137.14 Å^2
• Rotatable Bonds: 6