4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase ID: 536311
• Molecular Formular: C19H20N6OS
• Molecular Mass: 380.4667
• Monoisotopic Mass: 380.14193029
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H20N6OS/c1-12-8-13(2)24(23-12)9-15-4-6-16(7-5-15)18(26)21-14(3)17-10-25-19(22-17)27-11-20-25/h4-8,10-11,14H,9H2,1-3H3,(H,21,26)
• InChIKey: PMASVNISPSBTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.922573 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.914389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.711743
• LogD (pH = 7.4): 2.7149465
• Log P: 2.7149875
• Molar Refractivity: 137.4257 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.62