1-ethyl-5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 525763
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1CN(C(C)C)CCO1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CC1OCCN(C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H28N4O4/c1-4-22-15-5-6-21(11-14(15)17(19-22)18(24)25)16(23)9-13-10-20(12(2)3)7-8-26-13/h12-13H,4-11H2,1-3H3,(H,24,25)
• InChIKey: IWEXBTUSZCJJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(4-isopropylmorpholin-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322236
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2816672
• LogD (pH = 7.4): -2.4913974
• Log P: -2.282298
• Molar Refractivity: 108.7461 cm^3
• Polarizability: 37.209293 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.25
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5