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

• ChemBase ID: 352694
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(c1cc(n2nc(c3c2cccc3)N)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)n1nc(c2c1cccc2)N
• InChI: InChI=1S/C18H18N4O4S/c19-17-15-5-1-2-6-16(15)22(20-17)13-9-12(18(23)24)10-14(11-13)27(25,26)21-7-3-4-8-21/h1-2,5-6,9-11H,3-4,7-8H2,(H2,19,20)(H,23,24)
• InChIKey: PGCCCEQGLLXEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6306713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07127053
• LogD (pH = 7.4): -1.3803692
• Log P: 1.7798568
• Molar Refractivity: 102.5098 cm^3
• Polarizability: 40.28616 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: 2.36
• LOG S: -4.03
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 3