3-(azepane-1-sulfonyl)-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid

• ChemBase ID: 787483
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: S(=O)(=O)(c1cc(c2n3c(ccn3)ccc2)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)c1cccc2n1ncc2
• InChI: InChI=1S/C20H21N3O4S/c24-20(25)16-12-15(19-7-5-6-17-8-9-21-23(17)19)13-18(14-16)28(26,27)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,24,25)
• InChIKey: AYFDCOZRNSGBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6377263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2106035
• LogD (pH = 7.4): -0.2557239
• Log P: 2.9567502
• Molar Refractivity: 116.9421 cm^3
• Polarizability: 42.80697 Å^3
• Polar Surface Area: 91.98 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: 4.39
• LOG S: -5.86
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 3