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

• ChemBase ID: 471291
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c(c1)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N5O4/c1-4-31-22(29)20-17-13-26(21(28)18-11-14(2)23-24-18)10-9-19(17)27(25-20)12-15-5-7-16(30-3)8-6-15/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: RLTZQHJIPRHJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1572852
• LogD (pH = 7.4): 2.1571515
• Log P: 2.1572924
• Molar Refractivity: 127.6861 cm^3
• Polarizability: 43.136173 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: 2.55
• LOG S: -5.72
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4