1-(2-methylpropyl)-5-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 379933
• Molecular Formular: C16H23N7O3
• Molecular Mass: 361.39892
• Monoisotopic Mass: 361.18623763
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCn1nnnc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCCn1cnnn1)C(=O)O)C
• InChI: InChI=1S/C16H23N7O3/c1-11(2)8-23-13-5-7-21(9-12(13)15(18-23)16(25)26)14(24)4-3-6-22-10-17-19-20-22/h10-11H,3-9H2,1-2H3,(H,25,26)
• InChIKey: XDFJLQIWSKMLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-5-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-isobutyl-5-[4-(1H-tetrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322334
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1732
• LogD (pH = 7.4): -3.2886775
• Log P: 0.16803622
• Molar Refractivity: 118.1311 cm^3
• Polarizability: 34.933804 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.17
• LOG S: -3.29
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 7