3-[3-(3-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylpyrrolidine

• ChemBase ID: 757011
• Molecular Formular: C22H23ClN4
• Molecular Mass: 378.89782
• Monoisotopic Mass: 378.16112444
• SMILES: c12c(n[nH]c1CCN(C2)C1CN(CC1)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H23ClN4/c23-17-6-4-5-16(13-17)22-20-15-27(12-10-21(20)24-25-22)19-9-11-26(14-19)18-7-2-1-3-8-18/h1-8,13,19H,9-12,14-15H2,(H,24,25)
• InChIKey: IYLUEXCMQOKFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylpyrrolidine
• IUPAC Traditional name: 3-[3-(3-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylpyrrolidine
• Synonyms: 3-(3-chlorophenyl)-5-(1-phenyl-3-pyrrolidinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3313198
• LogD (pH = 7.4): 4.015875
• Log P: 4.4451017
• Molar Refractivity: 112.2388 cm^3
• Polarizability: 43.58677 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -4.81
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3