1-(cyclohexylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 444652
• Molecular Formular: C17H20F3N5O
• Molecular Mass: 367.3688096
• Monoisotopic Mass: 367.16199495
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)15(13-7-4-8-21-9-13)22-16(26)14-11-25(24-23-14)10-12-5-2-1-3-6-12/h4,7-9,11-12,15H,1-3,5-6,10H2,(H,22,26)
• InChIKey: GRWPOATZDVGFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0552917
• LogD (pH = 7.4): 3.1154833
• Log P: 3.116344
• Molar Refractivity: 100.2425 cm^3
• Polarizability: 32.928707 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -5.17
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5