N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 718559
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H15N5O2S/c1-8-10(14(21)16-15-8)6-13(20)19(2)7-9-3-4-11-12(5-9)18-22-17-11/h3-5H,6-7H2,1-2H3,(H2,15,16,21)
• InChIKey: WVFCCKJRPFYYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9189386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42207885
• LogD (pH = 7.4): 0.31655115
• Log P: 0.42363232
• Molar Refractivity: 94.7948 cm^3
• Polarizability: 32.13674 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.68
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4