N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 793890
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-10-11(2)22-16-9-14(5-6-15(16)21-10)18(25)20-7-8-24-13(4)17(19)12(3)23-24/h5-6,9H,7-8H2,1-4H3,(H,20,25)
• InChIKey: QMPFGQMJROZTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.4

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.791446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8000818
• LogD (pH = 7.4): 1.8006845
• Log P: 1.8006922
• Molar Refractivity: 108.1469 cm^3
• Polarizability: 37.923195 Å^3
• Polar Surface Area: 72.7 Å^2