3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 817925
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c1-12-2-4-14(5-3-12)24-11-15-21-22-17(25-15)20-16(23)19-10-13-6-8-18-9-7-13/h2-9H,10-11H2,1H3,(H2,19,20,22,23)
• InChIKey: DPXKHTSDHMAPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1108909
• LogD (pH = 7.4): 2.2183373
• Log P: 2.2205732
• Molar Refractivity: 97.1986 cm^3
• Polarizability: 35.88129 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -2.33
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6