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

• ChemBase ID: 775295
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1cnc2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCn1cnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-2-24-15-7-9-22(11-13(15)18(21-24)19(26)27)17(25)8-10-23-12-20-14-5-3-4-6-16(14)23/h3-6,12H,2,7-11H2,1H3,(H,26,27)
• InChIKey: XEWTVEAMVFRJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1308227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2764164
• LogD (pH = 7.4): -1.7229472
• Log P: -0.012614822
• Molar Refractivity: 110.7111 cm^3
• Polarizability: 38.5237 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5