N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 424350
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H20N4O/c22-17(20-15-9-8-11-2-1-3-14(11)15)13-6-4-12(5-7-13)16-18-10-19-21-16/h4-7,10-11,14-15H,1-3,8-9H2,(H,20,22)(H,18,19,21)/t11-,14-,15-/m0/s1
• InChIKey: DEXYWMZBOUCHJE-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8911128
• LogD (pH = 7.4): 2.8873773
• Log P: 2.8912039
• Molar Refractivity: 96.5379 cm^3
• Polarizability: 32.63318 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3