3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase ID: 626575
• Molecular Formular: C15H17N7O2S
• Molecular Mass: 359.40618
• Monoisotopic Mass: 359.11644382
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(NC(c1[nH]ncn1)C)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C15H17N7O2S/c1-9-3-5-11(6-4-9)24-7-12-20-22-15(25-12)19-14(23)18-10(2)13-16-8-17-21-13/h3-6,8,10H,7H2,1-2H3,(H,16,17,21)(H2,18,19,22,23)
• InChIKey: QOBRDHHLONEBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC Traditional name: 3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(2H-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2182045
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.696972
• LogD (pH = 7.4): 1.6379358
• Log P: 1.6978407
• Molar Refractivity: 96.0379 cm^3
• Polarizability: 34.627064 Å^3
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.53
• LOG S: -3.12
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 6