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

• ChemBase ID: 373056
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-16-10-8-15(9-11-16)19-18(24)17-13-22(21-20-17)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,15-16,23H,4,7-12H2,(H,19,24)/t15-,16-
• InChIKey: WZUWVPHQNINGBS-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3506515
• LogD (pH = 7.4): 2.350638
• Log P: 2.3506517
• Molar Refractivity: 103.5738 cm^3
• Polarizability: 35.016644 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -4.79
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6