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

• ChemBase ID: 491211
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(nc(c[nH]1)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H19N3O/c1-8-7-14-12(15-8)13(17)16-11-6-5-9-3-2-4-10(9)11/h7,9-11H,2-6H2,1H3,(H,14,15)(H,16,17)/t9-,10-,11-/m0/s1
• InChIKey: QHCKILMRUQYQFY-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.278822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4236529
• LogD (pH = 7.4): 1.4254642
• Log P: 1.4255438
• Molar Refractivity: 65.2888 cm^3
• Polarizability: 25.034336 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.3
• LOG S: -2.87
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2