3,4-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 817833
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(cnn2)CCC)cc(c1C)C)N
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N5O3S/c1-4-5-20-9-18-19-14(20)8-17-15(21)12-6-10(2)11(3)13(7-12)24(16,22)23/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)(H2,16,22,23)
• InChIKey: CGLSVLRXQSFCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 3,4-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-4,5-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50203335
• LogD (pH = 7.4): 0.5015177
• Log P: 0.50216
• Molar Refractivity: 93.5533 cm^3
• Polarizability: 34.85903 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.21
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6