N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 528819
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H19N5O/c22-16(17-14-9-8-10-4-3-7-11(10)14)13-6-2-1-5-12(13)15-18-20-21-19-15/h1-2,5-6,10-11,14H,3-4,7-9H2,(H,17,22)(H,18,19,20,21)/t10-,11-,14-/m0/s1
• InChIKey: WAKCFHQVPDMCJS-MJVIPROJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1341367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1267462
• LogD (pH = 7.4): 0.71320534
• Log P: 2.3156588
• Molar Refractivity: 95.6275 cm^3
• Polarizability: 31.780207 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.26
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3