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

• ChemBase ID: 556553
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NCc1cn(nc1)C(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H20N6OS/c1-12(2)23-11-14(10-19-23)9-18-16(24)20-17-22-21-15(25-17)8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,18,20,22,24)
• InChIKey: CJUGTUUICDEQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.443426
• LogD (pH = 7.4): 2.4430077
• Log P: 2.4435036
• Molar Refractivity: 111.1449 cm^3
• Polarizability: 36.499645 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: 2.48
• LOG S: -3.92
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6