1-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 517626
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1c(NC(=O)NC(CCn2cncc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)Nc1snc(n1)C
• InChI: InChI=1S/C16H18N6OS/c1-12-18-16(24-21-12)20-15(23)19-14(13-5-3-2-4-6-13)7-9-22-10-8-17-11-22/h2-6,8,10-11,14H,7,9H2,1H3,(H2,18,19,20,21,23)
• InChIKey: FOEPSMYAVKLLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.264454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7291014
• LogD (pH = 7.4): 2.3030603
• Log P: 2.3796644
• Molar Refractivity: 94.7025 cm^3
• Polarizability: 34.75395 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: 2.07
• LOG S: -3.46
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6