N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 472625
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1nnn(c1)C1CCCCC1)COCc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c24-12-16(14-26-13-15-7-3-1-4-8-15)20-19(25)18-11-23(22-21-18)17-9-5-2-6-10-17/h1,3-4,7-8,11,16-17,24H,2,5-6,9-10,12-14H2,(H,20,25)/t16-/m1/s1
• InChIKey: MIEUZDLSMLFGKA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3268297
• LogD (pH = 7.4): 2.3268137
• Log P: 2.32683
• Molar Refractivity: 109.5543 cm^3
• Polarizability: 37.636543 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -3.9
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8