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

• ChemBase ID: 623370
• Molecular Formular: C19H21N7OS
• Molecular Mass: 395.48134
• Monoisotopic Mass: 395.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)CCCc1ccccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C19H21N7OS/c1-14-23-26-12-16(21-19(26)28-14)9-10-20-18(27)17-13-25(24-22-17)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,20,27)
• InChIKey: KUIKKKXCHSYGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.910206
• LogD (pH = 7.4): 2.913513
• Log P: 2.9135735
• Molar Refractivity: 139.6717 cm^3
• Polarizability: 39.921967 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.38
• LOG S: -6.46
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 8