1-ethyl-5-[3-(1H-indol-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 656446
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-2-24-17-9-10-23(12-15(17)19(22-24)20(26)27)18(25)8-7-13-11-21-16-6-4-3-5-14(13)16/h3-6,11,21H,2,7-10,12H2,1H3,(H,26,27)
• InChIKey: QCDJJYUXAWXEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26270396
• LogD (pH = 7.4): -1.3782109
• Log P: 2.0784967
• Molar Refractivity: 113.115 cm^3
• Polarizability: 39.395493 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.34
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5