2-(4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 680468
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c20-9-15-13-8-19(6-5-14(13)17-18-15)7-11-1-3-12(4-2-11)23-10-16(21)22/h1-4,20H,5-10H2,(H,17,18)(H,21,22)
• InChIKey: XNXRZEAYEUVWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[3-(hydroxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxyacetic acid
• Synonyms: (4-{[3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.193341
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4001253
• LogD (pH = 7.4): -2.7922828
• Log P: -2.396325
• Molar Refractivity: 85.0397 cm^3
• Polarizability: 32.18047 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.29
• LOG S: -3.34
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 6