1-methyl-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 366362
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc(sc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3S/c1-22-15-7-8-23(10-14(15)17(21-22)19(25)26)16(24)9-13-11-27-18(20-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,25,26)
• InChIKey: VWTZETJIWPMRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1670396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09268077
• LogD (pH = 7.4): -1.2087896
• Log P: 1.9634172
• Molar Refractivity: 122.6169 cm^3
• Polarizability: 38.604824 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.52
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4