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

• ChemBase ID: 770845
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCC(=O)O)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c20-13(2-1-3-14(21)22)18-7-6-12-11(9-18)15(16(23)24)17-19(12)8-10-4-5-10/h10H,1-9H2,(H,21,22)(H,23,24)
• InChIKey: QGNXQHLTFQJTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0431745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.576967
• LogD (pH = 7.4): -6.2809873
• Log P: 0.39402705
• Molar Refractivity: 95.3933 cm^3
• Polarizability: 31.919754 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.04
• LOG S: -2.92
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7