1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase ID: 757515
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC(Cc1ccc2c(c1)OCO2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-3-28-20-8-11-26(15-19(20)23(25-28)24(29)27-9-4-5-10-27)14-17(2)12-18-6-7-21-22(13-18)31-16-30-21/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3
• InChIKey: DBOXDVGMQHXMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• Synonyms: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4154222
• LogD (pH = 7.4): 2.1868997
• Log P: 2.9660482
• Molar Refractivity: 131.7981 cm^3
• Polarizability: 45.812683 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -3.77
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5