5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 367702
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1OCO2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H28N4O4/c1-17(18-6-3-2-4-7-18)26-25(31)23-20-15-28(11-10-21(20)29(27-23)12-13-30)14-19-8-5-9-22-24(19)33-16-32-22/h2-9,17,30H,10-16H2,1H3,(H,26,31)
• InChIKey: QFIXSJQYBJDRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.318288
• LogD (pH = 7.4): 2.2841318
• Log P: 2.3325102
• Molar Refractivity: 136.1079 cm^3
• Polarizability: 47.622303 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.35
• LOG S: -4.5
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7