1-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 549309
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c12c(nn(c1CCN(C(=O)c1scc3c1CCCC3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c22-8-7-21-14-5-6-20(9-13(14)15(19-21)18(24)25)17(23)16-12-4-2-1-3-11(12)10-26-16/h10,22H,1-9H2,(H,24,25)
• InChIKey: GSICEXYZSYDTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1320066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46816072
• LogD (pH = 7.4): -1.5835123
• Log P: 1.8732264
• Molar Refractivity: 109.2919 cm^3
• Polarizability: 36.193317 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.89
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4