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

• ChemBase ID: 591575
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCCc2nnc(s2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N7OS/c1-10-18-14(22-20-10)9-12-3-5-13(6-4-12)19-16(24)17-8-7-15-23-21-11(2)25-15/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,22)
• InChIKey: WPBPVNHFBPSHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.032504134
• LogD (pH = 7.4): 0.035305522
• Log P: 0.035397433
• Molar Refractivity: 99.6796 cm^3
• Polarizability: 35.574074 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 6