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

• ChemBase ID: 665556
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)CCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O2/c1-2-7-25-9-6-21-19(25)12-24-8-5-16-15(11-24)20(23-22-16)14-3-4-17-18(10-14)27-13-26-17/h3-4,6,9-10H,2,5,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: ZTLGCMKHLIDEKM-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}-1-propyl-1H-imidazole
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-propylimidazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0421703
• LogD (pH = 7.4): 2.2872458
• Log P: 2.3885
• Molar Refractivity: 103.1804 cm^3
• Polarizability: 40.475567 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.37
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5