N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 442854
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N6OS/c1-12-21-23-11-14(20-17(23)25-12)6-8-18-16(24)13-4-2-5-15(10-13)22-9-3-7-19-22/h2-5,7,9-11H,6,8H2,1H3,(H,18,24)
• InChIKey: UKXSKMLOIYFMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1054435
• LogD (pH = 7.4): 2.1088114
• Log P: 2.1088545
• Molar Refractivity: 117.1764 cm^3
• Polarizability: 36.063 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.78
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5