4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide

• ChemBase ID: 848457
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCSc2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N5OS/c1-14-12-15(2)24(22-14)13-16-4-6-17(7-5-16)18(25)20-9-11-26-19-21-8-10-23(19)3/h4-8,10,12H,9,11,13H2,1-3H3,(H,20,25)
• InChIKey: IAYZUFPIRFRRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3101273
• LogD (pH = 7.4): 2.4876142
• Log P: 2.4905355
• Molar Refractivity: 117.6662 cm^3
• Polarizability: 39.765636 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.04
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7