2-(4-chloro-1H-pyrazol-1-yl)-1-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 549314
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1ncc(c1)Cl)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-2-27-17-6-4-3-5-14(17)19-15-11-24(8-7-16(15)22-23-19)18(26)12-25-10-13(20)9-21-25/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: RGJLNFNCRRRGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-1-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-1-[3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-[(4-chloro-1H-pyrazol-1-yl)acetyl]-3-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1155438
• LogD (pH = 7.4): 2.1156
• Log P: 2.115601
• Molar Refractivity: 115.0399 cm^3
• Polarizability: 40.43476 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.95
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5