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

• ChemBase ID: 372200
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H18N6OS/c27-19(22-13-16-8-4-5-9-17(16)26-11-10-21-14-26)23-20-25-24-18(28-20)12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H2,22,23,25,27)
• InChIKey: ISQPXMGDZLRUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5306025
• LogD (pH = 7.4): 2.9725568
• Log P: 3.005425
• Molar Refractivity: 121.0225 cm^3
• Polarizability: 41.30159 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -4.83
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6