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

• ChemBase ID: 374464
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc2c(OCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-2-25-17-7-10-23(12-15-5-6-18-19(11-15)28-14-27-18)13-16(17)20(22-25)21(26)24-8-3-4-9-24/h5-6,11H,2-4,7-10,12-14H2,1H3
• InChIKey: SMVGHRUIPRBUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-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): 0.75313747
• LogD (pH = 7.4): 1.8064202
• Log P: 1.8678455
• Molar Refractivity: 117.9705 cm^3
• Polarizability: 40.37177 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -2.75
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3