1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 403429
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CCN1CCOCC1)CC2)CC
• InChI: InChI=1S/C23H33N5O3/c1-3-28-21-8-9-27(11-10-26-12-14-31-15-13-26)17-20(21)22(25-28)23(29)24-16-18-4-6-19(30-2)7-5-18/h4-7H,3,8-17H2,1-2H3,(H,24,29)
• InChIKey: XFJDJRXCFKSLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-ethyl-N-(4-methoxybenzyl)-5-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.80128294
• LogD (pH = 7.4): 0.86679417
• Log P: 1.2576114
• Molar Refractivity: 133.3227 cm^3
• Polarizability: 46.317616 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -2.55
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6