N-[4-chloro-3-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 441641
• Molecular Formular: C15H19ClN6O3
• Molecular Mass: 366.80276
• Monoisotopic Mass: 366.12071618
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)Nc1cc(NC(=O)COC)ccc1Cl)Cn1cncn1
• InChI: InChI=1S/C15H19ClN6O3/c1-10(6-22-9-17-8-18-22)19-15(24)21-13-5-11(3-4-12(13)16)20-14(23)7-25-2/h3-5,8-10H,6-7H2,1-2H3,(H,20,23)(H2,19,21,24)
• InChIKey: HLEVATRIQLNENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[4-chloro-3-({[1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-{4-chloro-3-[({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.956953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.72811836
• LogD (pH = 7.4): 0.7283421
• Log P: 0.72835654
• Molar Refractivity: 107.2009 cm^3
• Polarizability: 34.980038 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.58
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7