N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 659973
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC2=CCCCC2)[nH]nnc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnn[nH]1)CCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-9-7-16(8-10-17)14-23(19(24)18-13-20-22-21-18)12-11-15-5-3-2-4-6-15/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,20,21,22)
• InChIKey: AKXWNYJZWMJYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1270475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6671402
• LogD (pH = 7.4): 1.6250128
• Log P: 2.756668
• Molar Refractivity: 99.2005 cm^3
• Polarizability: 36.81677 Å^3
• Polar Surface Area: 71.11 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: 3.08
• LOG S: -4.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7