N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 784868
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H29N7O2/c1-4-24(11-16-20-17(27-22-16)9-12(2)3)18(26)15-10-25(23-21-15)14-7-5-13(19)6-8-14/h10,12-14H,4-9,11,19H2,1-3H3/t13-,14+
• InChIKey: ZTJDVQXUSOEJCZ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5587015
• LogD (pH = 7.4): -1.1773313
• Log P: 1.6462189
• Molar Refractivity: 113.8646 cm^3
• Polarizability: 38.448513 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.13
• LOG S: -3.14
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 7