N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 741612
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-4-8-18-20-17(12-25-18)19(24)23(3)13(2)15-11-16(22-21-15)14-9-6-5-7-10-14/h5-7,9-13H,4,8H2,1-3H3,(H,21,22)
• InChIKey: CGSWMNRYFWPIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8301246
• LogD (pH = 7.4): 3.830134
• Log P: 3.8301704
• Molar Refractivity: 100.7202 cm^3
• Polarizability: 39.25354 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6