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

• ChemBase ID: 405500
• Molecular Formular: C18H21ClN6O
• Molecular Mass: 372.85194
• Monoisotopic Mass: 372.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H21ClN6O/c1-18(2,3)16-8-13(21-23-16)9-20-17(26)15-11-25(24-22-15)10-12-6-4-5-7-14(12)19/h4-8,11H,9-10H2,1-3H3,(H,20,26)(H,21,23)
• InChIKey: CAGTWVBMDCHNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.541683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3839831
• LogD (pH = 7.4): 3.3840716
• Log P: 3.384101
• Molar Refractivity: 112.6601 cm^3
• Polarizability: 37.891586 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -5.42
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6