N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 508918
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1n[nH]c2c1CCC2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H16N6OS/c1-8-19-20-7-9(16-14(20)22-8)5-6-15-13(21)12-10-3-2-4-11(10)17-18-12/h7H,2-6H2,1H3,(H,15,21)(H,17,18)
• InChIKey: ZRPYCFLEJSKPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0473995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4814833
• LogD (pH = 7.4): 1.4848061
• Log P: 1.4848496
• Molar Refractivity: 105.0428 cm^3
• Polarizability: 30.52725 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -5.34
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4