N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 816497
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-12-16(18)13(2)23(21-12)10-6-9-19-17(25)15-11-24(22-20-15)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,25)
• InChIKey: JOSVTNUMJAQNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.362324
• LogD (pH = 7.4): 2.3628428
• Log P: 2.362872
• Molar Refractivity: 108.7836 cm^3
• Polarizability: 36.743763 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6