3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase ID: 863056
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NC(c1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1nnc(s1)c1ccccc1)C
• InChI: InChI=1S/C16H19N7OS/c1-3-9-23-10-17-20-13(23)11(2)18-15(24)19-16-22-21-14(25-16)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,22,24)
• InChIKey: NIVBBDJMRFCTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-N'-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.301618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9755234
• LogD (pH = 7.4): 1.9751229
• Log P: 1.9756416
• Molar Refractivity: 110.1743 cm^3
• Polarizability: 36.399387 Å^3
• Polar Surface Area: 97.62 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: 1.55
• LOG S: -3.13
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6