1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 852209
• Molecular Formular: C15H14F2N6O
• Molecular Mass: 332.3080664
• Monoisotopic Mass: 332.11971554
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C15H14F2N6O/c1-22(7-10-5-6-18-19-10)15(24)14-9-23(21-20-14)8-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H,18,19)
• InChIKey: KDCYBQPINFISKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,6-difluorobenzyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8240204
• LogD (pH = 7.4): 1.824078
• Log P: 1.8240788
• Molar Refractivity: 94.6414 cm^3
• Polarizability: 30.068008 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.61
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5