N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 862447
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1cc(nc(c1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-11-7-13(8-12(2)20-11)9-19-17(24)16-10-23(22-21-16)15-5-3-14(18)4-6-15/h7-8,10,14-15H,3-6,9,18H2,1-2H3,(H,19,24)/t14-,15+
• InChIKey: UTQMODIKEWYXFO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4308167
• LogD (pH = 7.4): -2.2303364
• Log P: 0.37822008
• Molar Refractivity: 102.9014 cm^3
• Polarizability: 34.946014 Å^3
• Polar Surface Area: 98.72 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: 0.18
• LOG S: -1.76
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4