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

• ChemBase ID: 398820
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: n1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O2/c1-2-17-18(25-12-24-17)9-14(1)19-15-11-23(8-5-16(15)21-22-19)10-13-3-6-20-7-4-13/h1-4,6-7,9H,5,8,10-12H2,(H,21,22)
• InChIKey: SHTDFIKJECOWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04082815
• LogD (pH = 7.4): 1.667698
• Log P: 2.1131246
• Molar Refractivity: 94.5724 cm^3
• Polarizability: 37.322033 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: -2.75
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3