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

• ChemBase ID: 629833
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1snnc1c1ccccc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H19N7OS/c1-11-18-12(2)23(21-11)10-6-9-17-16(24)19-15-14(20-22-25-15)13-7-4-3-5-8-13/h3-5,7-8H,6,9-10H2,1-2H3,(H2,17,19,24)
• InChIKey: AAJDMGIZSWLZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9209266
• LogD (pH = 7.4): 1.9186544
• Log P: 1.9219122
• Molar Refractivity: 108.8135 cm^3
• Polarizability: 36.98083 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: 1.39
• LOG S: -2.99
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6