ethyl 5-(1H-indazole-3-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 676887
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C20H23N5O4/c1-3-29-20(27)18-14-12-24(9-8-16(14)25(23-18)10-11-28-2)19(26)17-13-6-4-5-7-15(13)21-22-17/h4-7H,3,8-12H2,1-2H3,(H,21,22)
• InChIKey: LKNDQGKFWGPNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1H-indazole-3-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1H-indazole-3-carbonyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(1H-indazol-3-ylcarbonyl)-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3628225
• LogD (pH = 7.4): 1.362149
• Log P: 1.3628315
• Molar Refractivity: 118.8318 cm^3
• Polarizability: 41.11932 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.9
• LOG S: -4.71
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4