1-{1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase ID: 315167
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: C1(c2n(nc(n2)COCC)Cc2ccc(Cl)cc2)(CC1)C(=O)N
• Canonical SMILES: CCOCc1nn(c(n1)C1(CC1)C(=O)N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-2-23-10-13-19-15(16(7-8-16)14(18)22)21(20-13)9-11-3-5-12(17)6-4-11/h3-6H,2,7-10H2,1H3,(H2,18,22)
• InChIKey: WJPAKBSVHCUWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{2-[(4-chlorophenyl)methyl]-5-(ethoxymethyl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• Synonyms: 1-[1-(4-chlorobenzyl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5000854
• LogD (pH = 7.4): 2.5000896
• Log P: 2.50009
• Molar Refractivity: 99.2596 cm^3
• Polarizability: 33.579803 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.47
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7