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

• ChemBase ID: 600450
• Molecular Formular: C10H16N8OS
• Molecular Mass: 296.35204
• Monoisotopic Mass: 296.11677817
• SMILES: s1c(nnc1N)C(NC(=O)Nc1nnn(c1)CCC)C
• Canonical SMILES: CC(c1nnc(s1)N)NC(=O)Nc1cn(nn1)CCC
• InChI: InChI=1S/C10H16N8OS/c1-3-4-18-5-7(14-17-18)13-10(19)12-6(2)8-15-16-9(11)20-8/h5-6H,3-4H2,1-2H3,(H2,11,16)(H2,12,13,19)
• InChIKey: MEFWHHOKGMPYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.902898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.61862874
• LogD (pH = 7.4): 0.61850315
• Log P: 0.61863273
• Molar Refractivity: 89.2793 cm^3
• Polarizability: 27.399656 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -2.4
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5