1-[2-(4-methoxyphenyl)ethyl]-5-(3-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 686987
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]nc(c1)C)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-13-11-17(23-22-13)20(27)25-9-8-18-16(12-25)19(21(28)29)24-26(18)10-7-14-3-5-15(30-2)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H,22,23)(H,28,29)
• InChIKey: WAFBOWWRAUEYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1686952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.93212646
• LogD (pH = 7.4): -2.0490189
• Log P: 1.1200972
• Molar Refractivity: 122.6147 cm^3
• Polarizability: 40.98253 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -3.68
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 6