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

• ChemBase ID: 824930
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C24H33N5O3/c1-3-27-12-7-10-19(27)16-25-23(30)22-20-17-28(24(31)18-8-5-4-6-9-18)13-11-21(20)29(26-22)14-15-32-2/h4-6,8-9,19H,3,7,10-17H2,1-2H3,(H,25,30)
• InChIKey: IEVHFSOECYRIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-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-benzoyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-benzoyl-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: 13.973187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3912092
• LogD (pH = 7.4): 0.37271056
• Log P: 1.4089677
• Molar Refractivity: 136.3688 cm^3
• Polarizability: 47.035473 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -4.15
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6