3-cyclohexyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 340188
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C18H26N4OS/c1-11(16-12(2)24-13(3)20-16)22(4)18(23)15-10-19-21-17(15)14-8-6-5-7-9-14/h10-11,14H,5-9H2,1-4H3,(H,19,21)
• InChIKey: OWWIYEDVVIEWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.166755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6193285
• LogD (pH = 7.4): 3.6226056
• Log P: 3.6227221
• Molar Refractivity: 97.7006 cm^3
• Polarizability: 36.64514 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4