1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 576914
• Molecular Formular: C16H22F3N5O
• Molecular Mass: 357.3739896
• Monoisotopic Mass: 357.17764501
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1c(n(nc1)CC)C)C)C(F)(F)F
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H22F3N5O/c1-5-23-12(4)13(8-21-23)15(25)20-7-10(2)9-24-14(16(17,18)19)6-11(3)22-24/h6,8,10H,5,7,9H2,1-4H3,(H,20,25)
• InChIKey: CPEMMOMXLCOVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrazole-4-carboxamide
• Synonyms: 1-ethyl-5-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.729478
• LogD (pH = 7.4): 1.7298703
• Log P: 1.7298756
• Molar Refractivity: 111.5517 cm^3
• Polarizability: 32.079514 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.98
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6