1-(cyclopropylmethyl)-5-(4-ethyl-5-methylthiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 578743
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(sc1)C)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-11(2)26-10-15(13)18(23)21-7-6-16-14(9-21)17(19(24)25)20-22(16)8-12-4-5-12/h10,12H,3-9H2,1-2H3,(H,24,25)
• InChIKey: DTDOCVDCESZDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(4-ethyl-5-methylthiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(4-ethyl-5-methylthiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1321938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0218153
• LogD (pH = 7.4): -0.09365261
• Log P: 3.3630629
• Molar Refractivity: 112.3738 cm^3
• Polarizability: 37.350056 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5