N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 694906
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-10-8-18-14(19-10)6-7-17-15(23)13-9-22(21-20-13)12-4-2-11(16)3-5-12/h8-9,11-12H,2-7,16H2,1H3,(H,17,23)(H,18,19)/t11-,12+
• InChIKey: NIBACSGVQVEREJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741506
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.050596
• LogD (pH = 7.4): -2.9454803
• Log P: -0.3378557
• Molar Refractivity: 97.448 cm^3
• Polarizability: 32.766087 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.16
• LOG S: -1.83
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5