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

• ChemBase ID: 662313
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1scnc1c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-7-14-10-15(22(2)21-14)18(23)19-11-16-17(20-12-24-16)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,19,23)
• InChIKey: RUDWTDHAVHXUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2205567
• LogD (pH = 7.4): 3.2206774
• Log P: 3.220679
• Molar Refractivity: 107.0027 cm^3
• Polarizability: 37.33547 Å^3
• Polar Surface Area: 59.81 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: 3.14
• LOG S: -4.36
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6