N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 528746
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N(C(=O)c1[nH]nnc1)([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)c1cnn[nH]1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c21-15-9-5-4-8-14(15)20(11-12-6-2-1-3-7-12)16(22)13-10-17-19-18-13/h1-3,6-7,10,14-15,21H,4-5,8-9,11H2,(H,17,18,19)/t14-,15-/m1/s1
• InChIKey: OXFDMSKYDCSVBK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.120963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4727265
• LogD (pH = 7.4): 0.42787537
• Log P: 1.5633875
• Molar Refractivity: 83.84 cm^3
• Polarizability: 31.492254 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.05
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4