1-[(3-chlorophenyl)methyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 337813
• Molecular Formular: C21H19ClN6O
• Molecular Mass: 406.86816
• Monoisotopic Mass: 406.13088694
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H19ClN6O/c1-15-5-2-3-8-20(15)28-13-17(11-24-28)10-23-21(29)19-14-27(26-25-19)12-16-6-4-7-18(22)9-16/h2-9,11,13-14H,10,12H2,1H3,(H,23,29)
• InChIKey: DEGHSRRHYPFOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.590096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.132596
• LogD (pH = 7.4): 4.132602
• Log P: 4.1326275
• Molar Refractivity: 124.3544 cm^3
• Polarizability: 42.59793 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: 3.72
• LOG S: -7.05
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6