1-[(2,6-difluorophenyl)methyl]-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 399070
• Molecular Formular: C23H19F2N5O
• Molecular Mass: 419.4266664
• Monoisotopic Mass: 419.15576669
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C23H19F2N5O/c1-15-5-2-3-6-17(15)22(16-9-11-26-12-10-16)27-23(31)21-14-30(29-28-21)13-18-19(24)7-4-8-20(18)25/h2-12,14,22H,13H2,1H3,(H,27,31)
• InChIKey: IHOMQITWUGVNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.754869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1884565
• LogD (pH = 7.4): 4.2931566
• Log P: 4.294736
• Molar Refractivity: 123.7466 cm^3
• Polarizability: 41.708508 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -6.07
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6