3-(3-amino-1H-indazol-1-yl)-5-(azepane-1-sulfonyl)benzoic acid

• ChemBase ID: 363243
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: S(=O)(=O)(c1cc(n2nc(c3c2cccc3)N)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)n1nc(c2c1cccc2)N
• InChI: InChI=1S/C20H22N4O4S/c21-19-17-7-3-4-8-18(17)24(22-19)15-11-14(20(25)26)12-16(13-15)29(27,28)23-9-5-1-2-6-10-23/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H2,21,22)(H,25,26)
• InChIKey: JUZMCEMMVNLOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-1H-indazol-1-yl)-5-(azepane-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3-aminoindazol-1-yl)-5-(azepane-1-sulfonyl)benzoic acid
• Synonyms: 3-(3-amino-1H-indazol-1-yl)-5-(azepan-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6306713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96040565
• LogD (pH = 7.4): -0.4912327
• Log P: 2.6689897
• Molar Refractivity: 111.7118 cm^3
• Polarizability: 43.96319 Å^3
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.49
• LOG S: -5.2
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 3