2-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-4-(thiophen-2-yl)phenoxy)acetic acid

• ChemBase ID: 526954
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(c2sccc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCc2c(C1)c[nH]n2)c1cccs1
• InChI: InChI=1S/C19H19N3O3S/c23-19(24)12-25-17-4-3-13(18-2-1-7-26-18)8-14(17)10-22-6-5-16-15(11-22)9-20-21-16/h1-4,7-9H,5-6,10-12H2,(H,20,21)(H,23,24)
• InChIKey: SRPFTKAXBQJFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-4-(thiophen-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-4-(thiophen-2-yl)phenoxyacetic acid
• Synonyms: [2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-4-(2-thienyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9369586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19285092
• LogD (pH = 7.4): -0.26468918
• Log P: 0.18091476
• Molar Refractivity: 100.2064 cm^3
• Polarizability: 39.275646 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -5.85
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6