1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 451451
• Molecular Formular: C20H19N5O4
• Molecular Mass: 393.39596
• Monoisotopic Mass: 393.14370411
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncncc1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ccncn1)C(=O)O
• InChI: InChI=1S/C20H19N5O4/c1-29-14-4-2-13(3-5-14)10-25-17-7-9-24(11-15(17)18(23-25)20(27)28)19(26)16-6-8-21-12-22-16/h2-6,8,12H,7,9-11H2,1H3,(H,27,28)
• InChIKey: ZBBKYDVJCGGMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-(pyrimidine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-methoxybenzyl)-5-(pyrimidin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.26
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: -0.14

JChem

• Molar Refractivity: 115.9956 cm^3
• Polarizability: 38.864212 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.13214
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1143352
• LogD (pH = 7.4): -2.2294505
• Log P: 1.2273346