1-[(2-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 447455
• Molecular Formular: C18H21ClN6O
• Molecular Mass: 372.85194
• Monoisotopic Mass: 372.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN6O/c1-12-8-14(3)25(22-12)9-13(2)20-18(26)17-11-24(23-21-17)10-15-6-4-5-7-16(15)19/h4-8,11,13H,9-10H2,1-3H3,(H,20,26)
• InChIKey: SLKJCPFORHUQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7830396
• LogD (pH = 7.4): 2.7859497
• Log P: 2.786002
• Molar Refractivity: 123.4913 cm^3
• Polarizability: 37.817543 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: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -5.26
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6