1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 566331
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H24N8O2/c26-16(14-11-25(22-20-14)10-13-4-2-1-3-5-13)23-6-8-24(9-7-23)17(27)15-18-12-19-21-15/h11-13H,1-10H2,(H,18,19,21)
• InChIKey: RAWDASBMSMAZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6648437
• LogD (pH = 7.4): 0.6064422
• Log P: 0.665644
• Molar Refractivity: 111.0774 cm^3
• Polarizability: 36.32543 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.58
• LOG S: -1.88
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4