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

• ChemBase ID: 669081
• Molecular Formular: C9H12N6O2S
• Molecular Mass: 268.29558
• Monoisotopic Mass: 268.07424465
• SMILES: n1c(onc1CNC(=O)Nc1scnn1)C(C)C
• Canonical SMILES: O=C(Nc1nncs1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C9H12N6O2S/c1-5(2)7-12-6(15-17-7)3-10-8(16)13-9-14-11-4-18-9/h4-5H,3H2,1-2H3,(H2,10,13,14,16)
• InChIKey: DANOQHYXSJCBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.236396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8656472
• LogD (pH = 7.4): 0.8650446
• Log P: 0.8656551
• Molar Refractivity: 67.6804 cm^3
• Polarizability: 23.675741 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -2.67
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4