5-(3-methylpyridine-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 680953
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cncc1)C)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccncc1C)Cc1ccncc1
• InChI: InChI=1S/C20H19N5O3/c1-13-10-22-8-4-15(13)19(26)24-9-5-17-16(12-24)18(20(27)28)23-25(17)11-14-2-6-21-7-3-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,27,28)
• InChIKey: KFYWYEPURDTACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylpyridine-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methylpyridine-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(3-methylisonicotinoyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.028082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.57807
• LogD (pH = 7.4): -2.079684
• Log P: -0.357718
• Molar Refractivity: 113.9675 cm^3
• Polarizability: 38.063946 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.93
• LOG S: -1.17
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4