3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase ID: 665181
• Molecular Formular: C14H22N8OS
• Molecular Mass: 350.44248
• Monoisotopic Mass: 350.16372836
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N8OS/c1-10-9-12(22(18-10)11-5-3-4-6-11)16-13(23)15-7-8-24-14-17-19-20-21(14)2/h9,11H,3-8H2,1-2H3,(H2,15,16,23)
• InChIKey: JYSZVFSPZQMZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• Synonyms: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3377736
• LogD (pH = 7.4): 1.3382714
• Log P: 1.3382783
• Molar Refractivity: 117.6568 cm^3
• Polarizability: 34.742516 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.49
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6