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

• ChemBase ID: 579325
• Molecular Formular: C13H16N8OS
• Molecular Mass: 332.38414
• Monoisotopic Mass: 332.11677817
• SMILES: c12nn(nc1cccc2NC(=O)NCCCc1sc(nn1)N)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C13H16N8OS/c1-21-19-9-5-2-4-8(11(9)20-21)16-13(22)15-7-3-6-10-17-18-12(14)23-10/h2,4-5H,3,6-7H2,1H3,(H2,14,18)(H2,15,16,22)
• InChIKey: RIMYEGMJYDACLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506818
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.568103
• LogD (pH = 7.4): 0.56807536
• Log P: 0.5681077
• Molar Refractivity: 100.9315 cm^3
• Polarizability: 32.930527 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: 0.6
• LOG S: -2.14
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5