N-methyl-4-sulfamoyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 499087
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1ccc(S(=O)(=O)N)cc1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-10-15(12(3)20(5)18-10)11(2)19(4)16(21)13-6-8-14(9-7-13)24(17,22)23/h6-9,11H,1-5H3,(H2,17,22,23)
• InChIKey: GNTDMQUFMUHNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-sulfamoyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: N-methyl-4-sulfamoyl-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77510315
• LogD (pH = 7.4): 0.77598214
• Log P: 0.7771087
• Molar Refractivity: 104.7637 cm^3
• Polarizability: 35.687504 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -3.06
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4