3-amino-1-({3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 504152
• Molecular Formular: C12H14ClN5O2
• Molecular Mass: 295.72486
• Monoisotopic Mass: 295.08360239
• SMILES: C1(C(=O)O)(CN(Cc2c3[nH]nc(c3cnc2)Cl)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cncc2c1[nH]nc2Cl
• InChI: InChI=1S/C12H14ClN5O2/c13-10-8-4-15-3-7(9(8)16-17-10)5-18-2-1-12(14,6-18)11(19)20/h3-4H,1-2,5-6,14H2,(H,16,17)(H,19,20)
• InChIKey: WFMKIAIORHTTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-({3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-({3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl}methyl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0879829
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1297326
• LogD (pH = 7.4): -2.6173046
• Log P: -2.6258137
• Molar Refractivity: 74.9658 cm^3
• Polarizability: 29.620462 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.03
• LOG S: -3.4
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 3