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

• ChemBase ID: 344365
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-16(23-11-18-12)8-9-21(2)17(22)15-10-14(19-20-15)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
• InChIKey: JXAVOZWNZKKENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.045238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4638941
• LogD (pH = 7.4): 2.4632738
• Log P: 2.4642358
• Molar Refractivity: 92.3209 cm^3
• Polarizability: 35.56619 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5