1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 582703
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19ClN6O/c1-12-9-13(2)22-17(21-12)7-8-20-18(26)16-11-25(24-23-16)10-14-3-5-15(19)6-4-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)
• InChIKey: IWXDVLCKDQIJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3601925
• LogD (pH = 7.4): 2.3609233
• Log P: 2.360952
• Molar Refractivity: 111.0089 cm^3
• Polarizability: 37.377163 Å^3
• Polar Surface Area: 85.59 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: 1.84
• LOG S: -6.07
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6