N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 428268
• Molecular Formular: C19H18F3N5O
• Molecular Mass: 389.3743296
• Monoisotopic Mass: 389.14634488
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-26-17(10-16(24-26)12-6-7-12)23-18(28)11-27-9-8-15(25-27)13-4-2-3-5-14(13)19(20,21)22/h2-5,8-10,12H,6-7,11H2,1H3,(H,23,28)
• InChIKey: LLCAHOICWUNQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-{3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-{3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6522083
• LogD (pH = 7.4): 3.6526265
• Log P: 3.6526327
• Molar Refractivity: 120.2086 cm^3
• Polarizability: 36.87833 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -5.04
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5