3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide

• ChemBase ID: 791417
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCCCC2)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCCCC2)C)N(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-22(2)19(24)14-8-7-9-15(12-14)27(25,26)23(3)13-18-16-10-5-4-6-11-17(16)20-21-18/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: QWKWUVZHAZUMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide
• Synonyms: 3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]sulfonyl}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0955582
• LogD (pH = 7.4): 2.0956652
• Log P: 2.0956666
• Molar Refractivity: 106.7736 cm^3
• Polarizability: 40.550648 Å^3
• Polar Surface Area: 86.37 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: 2.2
• LOG S: -3.93
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4