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

• ChemBase ID: 817974
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(nn(cc1)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4OS/c1-19(16(21)14-8-9-20(2)18-14)10-13-11-22-15(17-13)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
• InChIKey: FVJAXULWGBDGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5743475
• LogD (pH = 7.4): 2.5744553
• Log P: 2.5744567
• Molar Refractivity: 107.8616 cm^3
• Polarizability: 33.067493 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -2.31
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4