3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[1-(6-methylpyridin-3-yl)ethyl]urea

• ChemBase ID: 727742
• Molecular Formular: C18H18ClN5OS
• Molecular Mass: 387.88642
• Monoisotopic Mass: 387.0920589
• SMILES: c1(sc(nn1)Cc1ccc(Cl)cc1)NC(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)Nc1nnc(s1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5OS/c1-11-3-6-14(10-20-11)12(2)21-17(25)22-18-24-23-16(26-18)9-13-4-7-15(19)8-5-13/h3-8,10,12H,9H2,1-2H3,(H2,21,22,24,25)
• InChIKey: SZLNKSSECOIZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[1-(6-methylpyridin-3-yl)ethyl]urea
• IUPAC Traditional name: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[1-(6-methylpyridin-3-yl)ethyl]urea
• Synonyms: N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-N'-[1-(6-methylpyridin-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8981516
• LogD (pH = 7.4): 3.171028
• Log P: 3.1765778
• Molar Refractivity: 104.7323 cm^3
• Polarizability: 38.83113 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -3.76
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5