N-[(2-ethoxypyridin-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 484339
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17-12(4-3-9-19-17)10-20-16(24)15-11-23(22-21-15)14-7-5-13(18)6-8-14/h3-4,9,11,13-14H,2,5-8,10,18H2,1H3,(H,20,24)/t13-,14+
• InChIKey: RJAYSPUIIONEHB-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(2-ethoxypyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611369
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.942001
• LogD (pH = 7.4): -1.6526285
• Log P: 0.8942106
• Molar Refractivity: 105.2437 cm^3
• Polarizability: 35.799034 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.04
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 6