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

• ChemBase ID: 342765
• Molecular Formular: C23H39N5O3
• Molecular Mass: 433.58746
• Monoisotopic Mass: 433.30529013
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(C)(C)C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CC(C)(C)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H39N5O3/c1-6-26-10-7-8-17(26)15-24-22(30)21-18-16-27(20(29)14-23(2,3)4)11-9-19(18)28(25-21)12-13-31-5/h17H,6-16H2,1-5H3,(H,24,30)
• InChIKey: MEFGZQQJCOSMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5132208
• LogD (pH = 7.4): 0.25069818
• Log P: 1.286964
• Molar Refractivity: 133.9499 cm^3
• Polarizability: 46.87034 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -4.24
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7