N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-amino-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 536274
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c([nH]nc1CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H21N5O/c14-13-16-11(17-18-13)6-7-12(19)15-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,15,19)(H3,14,16,17,18)/t8-,9-,10-/m0/s1
• InChIKey: RRTAPFJLUDELNV-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1783985
• LogD (pH = 7.4): 1.1744459
• Log P: 1.2104834
• Molar Refractivity: 73.562 cm^3
• Polarizability: 27.42548 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.53
• LOG S: -1.57
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4