3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide

• ChemBase ID: 665943
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2c(C)n[nH]c2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N4O2S/c1-9-6-14(16-15(7-9)10(2)11(3)19-16)8-18-24(22,23)17-12(4)20-21-13(17)5/h6-7,18-19H,8H2,1-5H3,(H,20,21)
• InChIKey: ZEFJTNVNHSFPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4874651
• LogD (pH = 7.4): 2.4830592
• Log P: 2.4877074
• Molar Refractivity: 97.4724 cm^3
• Polarizability: 37.864376 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.47
• LOG S: -4.69
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3