1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase ID: 674803
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-2-26-20-9-12-25(18-13-16-7-3-4-8-17(16)14-18)15-19(20)21(23-26)22(27)24-10-5-6-11-24/h3-4,7-8,18H,2,5-6,9-15H2,1H3
• InChIKey: YHWBXCFGEGOZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• Synonyms: 5-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.03675982
• LogD (pH = 7.4): 1.7370043
• Log P: 2.6329288
• Molar Refractivity: 119.9384 cm^3
• Polarizability: 40.6907 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -4.52
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2