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

• ChemBase ID: 609642
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(C(=O)N(Cc2nc(cs2)c2ccccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-7-14-10-15(21-20-14)18(23)22(2)11-17-19-16(12-24-17)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,21)
• InChIKey: YMMLXHNMSFGEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.765638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2612436
• LogD (pH = 7.4): 3.2595828
• Log P: 3.2614062
• Molar Refractivity: 96.2263 cm^3
• Polarizability: 37.41694 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: 2.64
• LOG S: -3.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6