4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide

• ChemBase ID: 607851
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C1CCSCC1
• InChI: InChI=1S/C18H23N3OS/c1-13-12-14(2)21(19-13)17-6-4-15(5-7-17)18(22)20(3)16-8-10-23-11-9-16/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: LHSXNJKXIGTSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5393338
• LogD (pH = 7.4): 2.540632
• Log P: 2.5406485
• Molar Refractivity: 97.4858 cm^3
• Polarizability: 37.1453 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.34
• LOG S: -3.6
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3