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

• ChemBase ID: 521015
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1nnc(s1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22N6OS/c1-3-15(11-24-9-8-19-12-24)20-17(25)21-18-23-22-16(26-18)10-14-6-4-13(2)5-7-14/h4-9,12,15H,3,10-11H2,1-2H3,(H2,20,21,23,25)
• InChIKey: CBZFRSKLZRXNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-imidazol-1-yl)butan-2-yl]-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC Traditional name: 1-[1-(imidazol-1-yl)butan-2-yl]-3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-N'-[5-(4-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.345762
• LogD (pH = 7.4): 2.8096428
• Log P: 2.877233
• Molar Refractivity: 104.386 cm^3
• Polarizability: 38.34663 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.46
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7