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

• ChemBase ID: 375133
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1onc(n1)C1CC1)C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)15(18-21-16(23-27-18)11-3-4-11)20-17(26)14-9-25(24-22-14)13-7-5-12(19)6-8-13/h9-13,15H,3-8,19H2,1-2H3,(H,20,26)/t12-,13+,15?
• InChIKey: ZFPFEIQVHXZVHC-NNQSOWQGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.444709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4073519
• LogD (pH = 7.4): -1.0241575
• Log P: 1.5614107
• Molar Refractivity: 111.3315 cm^3
• Polarizability: 37.733288 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.44
• LOG S: -2.86
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6