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

• ChemBase ID: 747197
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(c2cc(n[nH]2)C(=O)C)n(nc(n1)Cc1sccc1)C1CCCCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-12(24)15-11-16(21-20-15)18-19-17(10-14-8-5-9-25-14)22-23(18)13-6-3-2-4-7-13/h5,8-9,11,13H,2-4,6-7,10H2,1H3,(H,20,21)
• InChIKey: BPIAXABZBRZCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.602235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.691162
• LogD (pH = 7.4): 3.6658332
• Log P: 3.6915076
• Molar Refractivity: 120.0832 cm^3
• Polarizability: 37.339046 Å^3
• Polar Surface Area: 76.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 76.46 Å^2