2-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase ID: 660521
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(cnn2)C(C)C)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1nncn1C(C)C)C)S(=O)(=O)N
• InChI: InChI=1S/C15H21N5O4S/c1-10(2)20-9-17-18-14(20)8-19(3)15(21)12-7-11(25(16,22)23)5-6-13(12)24-4/h5-7,9-10H,8H2,1-4H3,(H2,16,22,23)
• InChIKey: KGMSPMYVKOWGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-methoxy-N-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231107
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5647448
• LogD (pH = 7.4): -0.56519395
• Log P: -0.5646253
• Molar Refractivity: 94.7256 cm^3
• Polarizability: 35.727528 Å^3
• Polar Surface Area: 120.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.88
• Polar Surface Area: 120.41 Å^2
• Rotatable Bonds: 6