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

• ChemBase ID: 337906
• Molecular Formular: C25H34F3N5O2
• Molecular Mass: 493.5649696
• Monoisotopic Mass: 493.26646001
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(F)(F)F)cc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(F)(F)F)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H34F3N5O2/c1-3-32-11-4-5-20(32)15-29-24(34)23-21-17-31(12-10-22(21)33(30-23)13-14-35-2)16-18-6-8-19(9-7-18)25(26,27)28/h6-9,20H,3-5,10-17H2,1-2H3,(H,29,34)
• InChIKey: CCWJRTMJDXHTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3155838
• LogD (pH = 7.4): 1.7538191
• Log P: 2.9302206
• Molar Refractivity: 142.0134 cm^3
• Polarizability: 48.51224 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.58
• LOG S: -4.88
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7