1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 382272
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-12-3-1-2-11(8-12)9-21-10-15(19-20-21)16(23)18-13-4-6-14(22)7-5-13/h1-3,8,10,13-14,22H,4-7,9H2,(H,18,23)/t13-,14-
• InChIKey: BRRJXXUVFNTGGE-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(3-chlorobenzyl)-N-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2214663
• LogD (pH = 7.4): 2.2214522
• Log P: 2.2214665
• Molar Refractivity: 99.0226 cm^3
• Polarizability: 33.322887 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -4.59
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4