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

• ChemBase ID: 380100
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H27N7O2/c19-13-6-8-14(9-7-13)25-11-15(22-24-25)18(26)20-10-16-21-17(23-27-16)12-4-2-1-3-5-12/h11-14H,1-10,19H2,(H,20,26)/t13-,14+
• InChIKey: DIPAWJYAZZYSNG-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5452219
• LogD (pH = 7.4): -1.1614695
• Log P: 1.3923651
• Molar Refractivity: 111.645 cm^3
• Polarizability: 37.733517 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.42
• LOG S: -2.28
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5