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

• ChemBase ID: 716939
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N5OS/c1-2-9-15-16-10(19-9)6-13-12(18)11-7-4-3-5-8(7)14-17-11/h2-6H2,1H3,(H,13,18)(H,14,17)
• InChIKey: WHJMAUAMYIZBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.905656
• LogD (pH = 7.4): 0.9056608
• Log P: 0.90566194
• Molar Refractivity: 74.5996 cm^3
• Polarizability: 26.67306 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.56
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4