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

• ChemBase ID: 474372
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H22N6OS/c1-11-22-23-10-13(20-17(23)25-11)7-8-18-16(24)14-9-19-21-15(14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,24)(H,19,21)
• InChIKey: PPMFONWJFDCPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.339358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5686183
• LogD (pH = 7.4): 2.5715532
• Log P: 2.5720923
• Molar Refractivity: 118.2958 cm^3
• Polarizability: 36.08206 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5