5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 861853
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1([C@H]2N(C(=O)C3CCCCC3)CCC2)ncnn1C
• Canonical SMILES: O=C(N1CCC[C@H]1c1ncnn1C)C1CCCCC1
• InChI: InChI=1S/C14H22N4O/c1-17-13(15-10-16-17)12-8-5-9-18(12)14(19)11-6-3-2-4-7-11/h10-12H,2-9H2,1H3/t12-/m0/s1
• InChIKey: ZXGBWBZAECTVOT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-methyl-1,2,4-triazole
• Synonyms: 5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6872581
• LogD (pH = 7.4): 1.6872993
• Log P: 1.6872997
• Molar Refractivity: 84.7649 cm^3
• Polarizability: 28.034208 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.97
• LOG S: -1.94
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2