3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 696346
• Molecular Formular: C17H16ClN5OS
• Molecular Mass: 373.85984
• Monoisotopic Mass: 373.07640884
• SMILES: c1(sc(nn1)Cc1ccc(Cl)cc1)NC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)Cl)NCCc1ccccn1
• InChI: InChI=1S/C17H16ClN5OS/c18-13-6-4-12(5-7-13)11-15-22-23-17(25-15)21-16(24)20-10-8-14-3-1-2-9-19-14/h1-7,9H,8,10-11H2,(H2,20,21,23,24)
• InChIKey: PLZZXXUMEPFKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea
• Synonyms: N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-N'-(2-pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.9460478
• Log P: 2.9471173
• Molar Refractivity: 99.8992 cm^3
• Polarizability: 37.075096 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.329675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9031155

供应商提供(Chembridge)

• Log P: 3.07
• LOG S: -3.25
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2