4-chloro-N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 584364
• Molecular Formular: C13H16ClF3N6O
• Molecular Mass: 364.7539496
• Monoisotopic Mass: 364.1026215
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C
• InChI: InChI=1S/C13H16ClF3N6O/c1-4-5-23-7-18-19-8(23)6-21(2)12(24)10-9(14)11(13(15,16)17)20-22(10)3/h7H,4-6H2,1-3H3
• InChIKey: LIRBIYKRLJBSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3084493
• LogD (pH = 7.4): 1.3085657
• Log P: 1.3085672
• Molar Refractivity: 95.3971 cm^3
• Polarizability: 29.80301 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.28
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5