1-(cyclohexylmethyl)-N-(1-hydroxypropan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 356535
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C13H22N4O2/c1-10(9-18)14-13(19)12-8-17(16-15-12)7-11-5-3-2-4-6-11/h8,10-11,18H,2-7,9H2,1H3,(H,14,19)
• InChIKey: GZHNTYYJYVJSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-(1-hydroxypropan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-(1-hydroxypropan-2-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-(2-hydroxy-1-methylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3211527
• LogD (pH = 7.4): 1.3211383
• Log P: 1.321153
• Molar Refractivity: 83.3776 cm^3
• Polarizability: 27.37617 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -3.04
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5