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

• ChemBase ID: 413744
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: c12c(nn(c1CCN(S(=O)(=O)CC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C13H19N3O4S/c1-2-21(19,20)15-6-5-11-10(8-15)12(13(17)18)14-16(11)7-9-3-4-9/h9H,2-8H2,1H3,(H,17,18)
• InChIKey: BNJKPBFIPANODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(ethanesulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-(ethylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.131419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2133157
• LogD (pH = 7.4): -3.3281996
• Log P: 0.12863164
• Molar Refractivity: 88.3724 cm^3
• Polarizability: 29.959131 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -1.97
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4