1-(2-methylpropyl)-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 424472
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1N(CC=C)CCC1)C2)CC(C)C)C(=O)O
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-4-8-21-9-5-6-16(21)18(24)22-10-7-15-14(12-22)17(19(25)26)20-23(15)11-13(2)3/h4,13,16H,1,5-12H2,2-3H3,(H,25,26)
• InChIKey: BGHALMHDEPLIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0462036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.897261
• LogD (pH = 7.4): -1.0911713
• Log P: -0.8975826
• Molar Refractivity: 111.5792 cm^3
• Polarizability: 38.073334 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6