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

• ChemBase ID: 836830
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(c2nccnc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCc2c(C1)c[nH]n2)c1cnccn1
• InChI: InChI=1S/C19H19N5O3/c25-19(26)12-27-18-2-1-13(17-9-20-4-5-21-17)7-14(18)10-24-6-3-16-15(11-24)8-22-23-16/h1-2,4-5,7-9H,3,6,10-12H2,(H,22,23)(H,25,26)
• InChIKey: ZYMAPWGVQGNVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1314797
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7818341
• LogD (pH = 7.4): -2.1989257
• Log P: -1.7764543
• Molar Refractivity: 98.6307 cm^3
• Polarizability: 38.83466 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.23
• LOG S: -5.44
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 6