N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 852964
• Molecular Formular: C26H37N5O4
• Molecular Mass: 483.60308
• Monoisotopic Mass: 483.28455469
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1ccc(cc1)C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H37N5O4/c1-4-29-12-5-6-20(29)16-27-26(33)25-22-17-30(13-11-23(22)31(28-25)14-15-34-3)24(32)18-35-21-9-7-19(2)8-10-21/h7-10,20H,4-6,11-18H2,1-3H3,(H,27,33)
• InChIKey: MAOROCOBOHPYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(4-methylphenoxy)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-[(4-methylphenoxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.97208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2150654
• LogD (pH = 7.4): 0.54885346
• Log P: 1.5851183
• Molar Refractivity: 146.7016 cm^3
• Polarizability: 51.543602 Å^3
• Polar Surface Area: 88.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: 1.99
• LOG S: -4.15
• Polar Surface Area: 88.93 Å^2