3-[2-({3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 317078
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccc1)c1cnccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c2c1CN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H23N5/c1-2-6-18(7-3-1)14-23-21-17-27(13-10-22(21)25-26-23)16-20-9-5-12-28(20)19-8-4-11-24-15-19/h1-9,11-12,15H,10,13-14,16-17H2,(H,25,26)
• InChIKey: ZSDAFPSMIBXZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 3-[2-({3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrrol-1-yl]pyridine
• Synonyms: 3-benzyl-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4103551
• LogD (pH = 7.4): 3.0857756
• Log P: 3.3040452
• Molar Refractivity: 122.9846 cm^3
• Polarizability: 43.292732 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.85
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5