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

• ChemBase ID: 333823
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O2/c1-2-7-20-14(3-1)10-23-8-6-16-15(11-23)19(22-21-16)13-4-5-17-18(9-13)25-12-24-17/h1-5,7,9H,6,8,10-12H2,(H,21,22)
• InChIKey: VPJUYPDCGOIJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50909334
• LogD (pH = 7.4): 1.9893231
• Log P: 2.1945965
• Molar Refractivity: 94.0502 cm^3
• Polarizability: 37.323143 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -2.91
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3