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

• ChemBase ID: 410209
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: n1(cnnc1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1cnnc1
• InChI: InChI=1S/C13H20N4O/c18-13(6-7-17-8-14-15-9-17)16-12-5-4-10-2-1-3-11(10)12/h8-12H,1-7H2,(H,16,18)/t10-,11-,12-/m0/s1
• InChIKey: ALCYLQUTFPMJDU-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23699065
• LogD (pH = 7.4): 0.23726277
• Log P: 0.23726624
• Molar Refractivity: 69.8608 cm^3
• Polarizability: 26.287024 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -1.57
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4