N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 692456
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12nc(cn1ncs2)C(NC(=O)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5OS/c1-11(15-9-22-17(21-15)24-10-19-22)20-16(23)7-6-12-8-18-14-5-3-2-4-13(12)14/h2-5,8-11,18H,6-7H2,1H3,(H,20,23)
• InChIKey: IVFTUXHIWNKOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(1H-indol-3-yl)propanamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7547448
• LogD (pH = 7.4): 2.7552123
• Log P: 2.7552187
• Molar Refractivity: 113.9074 cm^3
• Polarizability: 36.303066 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -4.43
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5