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

• ChemBase ID: 399172
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)nc(sc1C)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-11(22(4)18(23)17-12(2)24-13(3)19-17)15-10-16(21-20-15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,20,21)
• InChIKey: CEUHWJLCQVPYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.91
• LOG S: -3.31
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.3308687
• LogD (pH = 7.4): 3.3308902
• Log P: 3.3309267
• Molar Refractivity: 96.5486 cm^3
• Polarizability: 37.330654 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.472831
• H Acceptors: 3
• H Donor: 1