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

• ChemBase ID: 752939
• Molecular Formular: C16H22N8O2S
• Molecular Mass: 390.46328
• Monoisotopic Mass: 390.15864298
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)CCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C16H22N8O2S/c1-12-20-24-10-13(18-16(24)27-12)2-3-17-15(25)14-11-23(21-19-14)5-4-22-6-8-26-9-7-22/h10-11H,2-9H2,1H3,(H,17,25)
• InChIKey: QOQWOZWNVCKKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725169
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.69152343
• LogD (pH = 7.4): 0.2152114
• Log P: 0.25601465
• Molar Refractivity: 132.7967 cm^3
• Polarizability: 37.52165 Å^3
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.02
• LOG S: -3.05
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 7