2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase ID: 319048
• Molecular Formular: C13H18N6O2S2
• Molecular Mass: 354.45102
• Monoisotopic Mass: 354.09326585
• SMILES: s1c(nnc1N)SCC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CSc1nnc(s1)N
• InChI: InChI=1S/C13H18N6O2S2/c14-12-16-17-13(23-12)22-9-11(20)18-4-2-6-21-10(7-18)8-19-5-1-3-15-19/h1,3,5,10H,2,4,6-9H2,(H2,14,16)
• InChIKey: MYRQMQDXZGFAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• Synonyms: 5-({2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14618133
• LogD (pH = 7.4): -0.14605236
• Log P: -0.14605069
• Molar Refractivity: 102.2454 cm^3
• Polarizability: 33.90073 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.43
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5