3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 833432
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H21N7OS/c22-14(15-8-9-23-13-10-16-20-19-13)18-12-6-7-17-21(12)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,15,18,22)(H,16,19,20)
• InChIKey: MADCTNSTSXIUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 3-(2-cyclohexylpyrazol-3-yl)-1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• Synonyms: N-(1-cyclohexyl-1H-pyrazol-5-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638747
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5966538
• LogD (pH = 7.4): 1.3808023
• Log P: 1.60036
• Molar Refractivity: 102.0141 cm^3
• Polarizability: 33.87741 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.6
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6