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

• ChemBase ID: 748800
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H31N5O2/c1-26(2,3)25(33)30-15-13-22-21(18-30)23(24(32)28-17-20-11-7-8-14-27-20)29-31(22)16-12-19-9-5-4-6-10-19/h4-11,14H,12-13,15-18H2,1-3H3,(H,28,32)
• InChIKey: CEYARWFMPUHAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1437254
• LogD (pH = 7.4): 3.1614637
• Log P: 3.1616952
• Molar Refractivity: 139.6794 cm^3
• Polarizability: 48.83943 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -6.2
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7