N-(propan-2-yl)-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 702056
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2oc(cc2)Oc2ccccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C23H27N5O4/c1-15(2)24-22(29)19-14-28(27-26-19)17-10-8-16(9-11-17)25-23(30)20-12-13-21(32-20)31-18-6-4-3-5-7-18/h3-7,12-17H,8-11H2,1-2H3,(H,24,29)(H,25,30)/t16-,17+
• InChIKey: UGVJDOSCDDCHAV-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{cis-4-[(5-phenoxy-2-furoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8822954
• LogD (pH = 7.4): 2.8822818
• Log P: 2.8822958
• Molar Refractivity: 128.4294 cm^3
• Polarizability: 44.557568 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.27
• LOG S: -5.93
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 6