1-(1-methyl-1H-pyrazol-4-yl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 775130
• Molecular Formular: C9H13N7OS
• Molecular Mass: 267.31082
• Monoisotopic Mass: 267.09022907
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H13N7OS/c1-16-5-7(4-13-16)14-8(17)10-2-3-18-9-11-6-12-15-9/h4-6H,2-3H2,1H3,(H2,10,14,17)(H,11,12,15)
• InChIKey: OCMXZUSODNWGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.004130846
• LogD (pH = 7.4): -0.28590608
• Log P: 0.001113715
• Molar Refractivity: 82.7837 cm^3
• Polarizability: 25.455225 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -2.37
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5