1-ethyl-5-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 444504
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCCC1)c1cnccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(c1cccnc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-2-25-16-7-11-24(13-15(16)17(22-25)20(27)28)19(26)18(23-9-3-4-10-23)14-6-5-8-21-12-14/h5-6,8,12,18H,2-4,7,9-11,13H2,1H3,(H,27,28)
• InChIKey: RDOFXMQRZMGITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2528584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0027292
• LogD (pH = 7.4): -2.2720988
• Log P: -2.0032876
• Molar Refractivity: 115.8766 cm^3
• Polarizability: 39.651756 Å^3
• Polar Surface Area: 91.56 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: 0.4
• LOG S: -1.04
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5