5-amino-4-chloro-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 587110
• Molecular Formular: C14H12ClF3N6O
• Molecular Mass: 372.7328896
• Monoisotopic Mass: 372.07132137
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N6O/c1-24-8-3-2-6(14(16,17)18)4-7(8)21-9(24)5-20-13(25)11-10(15)12(19)23-22-11/h2-4H,5H2,1H3,(H,20,25)(H3,19,22,23)
• InChIKey: NMMMSYWZMGDFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.382472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7267884
• LogD (pH = 7.4): 1.7822295
• Log P: 1.7874285
• Molar Refractivity: 85.8275 cm^3
• Polarizability: 31.807764 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.51
• LOG S: -3.21
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4