1-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 494418
• Molecular Formular: C14H22N8O
• Molecular Mass: 318.37748
• Monoisotopic Mass: 318.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C14H22N8O/c15-6-7-21-9-12(18-20-21)14(23)16-8-13-19-17-10-22(13)11-4-2-1-3-5-11/h9-11H,1-8,15H2,(H,16,23)
• InChIKey: YSOWRKVFNZLMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.95
• LOG S: -2.02
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -3.5749784
• LogD (pH = 7.4): -2.7465875
• Log P: -0.6865349
• Molar Refractivity: 97.8928 cm^3
• Polarizability: 31.916723 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.556146
• H Acceptors: 6
• H Donor: 2