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

• ChemBase ID: 573307
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C16H16ClN5OS/c1-10-9-24-16(18-10)11(2)19-15(23)14-8-22(21-20-14)7-12-3-5-13(17)6-4-12/h3-6,8-9,11H,7H2,1-2H3,(H,19,23)
• InChIKey: PFOQDXLYRXJZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9653533
• LogD (pH = 7.4): 2.965453
• Log P: 2.9654813
• Molar Refractivity: 104.5723 cm^3
• Polarizability: 35.212353 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -5.55
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5