3-(azepane-1-sulfonyl)-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 499868
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: Cc1cnn(c1)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-13-11-18-20(12-13)15-8-14(17(21)22)9-16(10-15)25(23,24)19-6-4-2-3-5-7-19/h8-12H,2-7H2,1H3,(H,21,22)
• InChIKey: XAHAIKXDCVWCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(4-methylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6134493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69172907
• LogD (pH = 7.4): -0.76146483
• Log P: 2.5783863
• Molar Refractivity: 95.4114 cm^3
• Polarizability: 37.12844 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.71
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3