N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 423708
• Molecular Formular: C13H12ClFN4O
• Molecular Mass: 294.7119832
• Monoisotopic Mass: 294.06836692
• SMILES: C(=O)(N(Cc1c(F)cccc1Cl)C1CC1)c1[nH]nnc1
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1[nH]nnc1)C1CC1)Cl
• InChI: InChI=1S/C13H12ClFN4O/c14-10-2-1-3-11(15)9(10)7-19(8-4-5-8)13(20)12-6-16-18-17-12/h1-3,6,8H,4-5,7H2,(H,16,17,18)
• InChIKey: HEFVBQZMAKLHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.123258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9610996
• LogD (pH = 7.4): 0.9172726
• Log P: 2.0513318
• Molar Refractivity: 73.6967 cm^3
• Polarizability: 27.013586 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4