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

• ChemBase ID: 612900
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc2c1OCO2)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C29H29N5O3/c35-29(31-17-23-10-4-5-14-30-23)27-24-19-33(18-22-9-6-11-26-28(22)37-20-36-26)15-13-25(24)34(32-27)16-12-21-7-2-1-3-8-21/h1-11,14H,12-13,15-20H2,(H,31,35)
• InChIKey: OQHQMSCYPNDJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954987
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4494724
• LogD (pH = 7.4): 3.434208
• Log P: 3.482971
• Molar Refractivity: 152.0853 cm^3
• Polarizability: 53.768543 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.33
• LOG S: -6.2
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8