3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase ID: 521217
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(c(snn1)CNC(=O)Nc1cc(Cn2ncnc2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-11(2)15-14(25-22-21-15)7-18-16(24)20-13-5-3-4-12(6-13)8-23-10-17-9-19-23/h3-6,9-11H,7-8H2,1-2H3,(H2,18,20,24)
• InChIKey: IEHSJSYIFRFJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3872194
• LogD (pH = 7.4): 2.3874395
• Log P: 2.3874426
• Molar Refractivity: 109.6721 cm^3
• Polarizability: 35.649868 Å^3
• Polar Surface Area: 97.62 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: 1.69
• LOG S: -3.25
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6