1-cyclohexanecarbonyl-N-(4H-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 347529
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)Nn2cnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nn1cnnc1)C1CCCCC1
• InChI: InChI=1S/C14H21N5O2/c20-13(17-18-9-15-16-10-18)12-7-4-8-19(12)14(21)11-5-2-1-3-6-11/h9-12H,1-8H2,(H,17,20)
• InChIKey: APVMITPXKMPALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-(4H-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-(1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-4H-1,2,4-triazol-4-ylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51463914
• LogD (pH = 7.4): -0.51460665
• Log P: -0.51459974
• Molar Refractivity: 79.6943 cm^3
• Polarizability: 29.379417 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -2.76
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3