3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 738856
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1ccc(c2nnc(o2)C)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc(cc2)c2nnc(o2)C)nnc1C
• InChI: InChI=1S/C17H21N7O2S/c1-4-24-11(2)20-23-17(24)27-10-9-18-16(25)19-14-7-5-13(6-8-14)15-22-21-12(3)26-15/h5-8H,4,9-10H2,1-3H3,(H2,18,19,25)
• InChIKey: LWZHARQSBHAJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.89354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7090385
• LogD (pH = 7.4): 0.70948404
• Log P: 0.7094911
• Molar Refractivity: 118.7437 cm^3
• Polarizability: 39.3472 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -3.04
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7