4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 671557
• Molecular Formular: C14H17ClN4O
• Molecular Mass: 292.76398
• Monoisotopic Mass: 292.10908886
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)n(ncc1Cl)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C14H17ClN4O/c1-9-5-10(2)17-11(6-9)8-18(3)14(20)13-12(15)7-16-19(13)4/h5-7H,8H2,1-4H3
• InChIKey: XCUHAKSEERAHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0992217
• LogD (pH = 7.4): 1.449185
• Log P: 1.4562082
• Molar Refractivity: 90.0817 cm^3
• Polarizability: 29.591139 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -0.75
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3