1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 428040
• Molecular Formular: C21H18ClFN6O
• Molecular Mass: 424.8586232
• Monoisotopic Mass: 424.12146513
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H18ClFN6O/c1-27(12-15-3-7-18(8-4-15)29-10-2-9-24-29)21(30)20-14-28(26-25-20)13-16-5-6-17(23)11-19(16)22/h2-11,14H,12-13H2,1H3
• InChIKey: DDYGCZDQFSHLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9855268
• LogD (pH = 7.4): 3.9855833
• Log P: 3.985584
• Molar Refractivity: 124.4263 cm^3
• Polarizability: 42.37931 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.26
• LOG S: -5.33
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6