1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 578106
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H25N5O2/c1-14(25-16-8-5-9-19-11-16)10-20-18(24)17-13-23(22-21-17)12-15-6-3-2-4-7-15/h5,8-9,11,13-15H,2-4,6-7,10,12H2,1H3,(H,20,24)
• InChIKey: SJKDLSOODPRLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.36981
• LogD (pH = 7.4): 2.4366715
• Log P: 2.437632
• Molar Refractivity: 105.4806 cm^3
• Polarizability: 36.106297 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -4.62
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7