5-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 833973
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Cn1nccc1)C)Cc1ccncc1)C(=O)O
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)Cn1cccn1
• InChI: InChI=1S/C20H22N6O3/c1-14(11-25-9-2-6-22-25)19(27)24-10-5-17-16(13-24)18(20(28)29)23-26(17)12-15-3-7-21-8-4-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,28,29)
• InChIKey: JRHUZVHAIBGNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(pyrazol-1-ylmethyl)propanoyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1277955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.85114896
• LogD (pH = 7.4): -2.3565445
• Log P: -0.43612236
• Molar Refractivity: 128.0889 cm^3
• Polarizability: 39.758133 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -1.89
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6