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

• ChemBase ID: 751449
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1nncn1C
• InChI: InChI=1S/C14H22N4O/c1-18-9-15-17-13(18)7-8-14(19)16-12-6-5-10-3-2-4-11(10)12/h9-12H,2-8H2,1H3,(H,16,19)/t10-,11-,12-/m0/s1
• InChIKey: LISKTGPCLRFEAT-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47002366
• LogD (pH = 7.4): 0.47019547
• Log P: 0.47019768
• Molar Refractivity: 74.4108 cm^3
• Polarizability: 28.044188 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: 0.91
• LOG S: -1.89
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4