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

• ChemBase ID: 598618
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2OCOc2ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H18ClN3O2/c21-15-5-1-3-13(9-15)19-16-11-24(8-7-17(16)22-23-19)10-14-4-2-6-18-20(14)26-12-25-18/h1-6,9H,7-8,10-12H2,(H,22,23)
• InChIKey: MDNZVPVOBAQIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-3-(3-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1,3-benzodioxol-4-ylmethyl)-3-(3-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0958588
• LogD (pH = 7.4): 3.6619067
• Log P: 3.9348416
• Molar Refractivity: 101.5341 cm^3
• Polarizability: 40.08073 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.56
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3