1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 521300
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(c2cc(n[nH]2)C(=O)C)n(nc(n1)Cn1ncnc1)C1CCCCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C16H20N8O/c1-11(25)13-7-14(21-20-13)16-19-15(8-23-10-17-9-18-23)22-24(16)12-5-3-2-4-6-12/h7,9-10,12H,2-6,8H2,1H3,(H,20,21)
• InChIKey: UIYMRSYGBXFYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-{5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.598917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2448052
• LogD (pH = 7.4): 1.2194917
• Log P: 1.2453594
• Molar Refractivity: 126.0478 cm^3
• Polarizability: 34.645275 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.01
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 5