3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide

• ChemBase ID: 830965
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCCC2)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H26N4O3S/c1-3-11-20-19(24)14-7-6-8-15(12-14)27(25,26)23(2)13-18-16-9-4-5-10-17(16)21-22-18/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PWTBUMPFHBTSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• IUPAC Traditional name: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• Synonyms: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]sulfonyl}-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3066437
• LogD (pH = 7.4): 2.3067508
• Log P: 2.3067522
• Molar Refractivity: 106.5485 cm^3
• Polarizability: 40.55081 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.71
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6