2-(4-chloro-2-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}phenoxy)acetic acid

• ChemBase ID: 722133
• Molecular Formular: C18H14ClN3O4
• Molecular Mass: 371.77446
• Monoisotopic Mass: 371.06728362
• SMILES: c12C(c3c(OCC(=O)O)ccc(c3)Cl)CC(=O)Nc1cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C18H14ClN3O4/c19-10-1-2-16(26-8-18(24)25)13(4-10)11-5-17(23)21-15-6-14-9(3-12(11)15)7-20-22-14/h1-4,6-7,11H,5,8H2,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: UDKGXAGAVZNMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}phenoxyacetic acid
• Synonyms: [4-chloro-2-(7-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-g]quinolin-5-yl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4763489
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16732915
• LogD (pH = 7.4): -1.1983906
• Log P: 2.1848605
• Molar Refractivity: 96.1972 cm^3
• Polarizability: 36.989086 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.58
• LOG S: -4.12
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4