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

• ChemBase ID: 517785
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C14H18N4OS/c1-3-12-16-8(2)11(20-12)7-15-14(19)13-9-5-4-6-10(9)17-18-13/h3-7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: UAKXCOBCBZXRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9787925
• LogD (pH = 7.4): 1.9800348
• Log P: 1.9800518
• Molar Refractivity: 79.5254 cm^3
• Polarizability: 29.237688 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.6
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4