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

• ChemBase ID: 385236
• Molecular Formular: C27H26N6O2
• Molecular Mass: 466.53434
• Monoisotopic Mass: 466.2117241
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C27H26N6O2/c34-26(30-18-21-10-4-6-14-28-21)25-22-19-32(27(35)23-11-5-7-15-29-23)16-13-24(22)33(31-25)17-12-20-8-2-1-3-9-20/h1-11,14-15H,12-13,16-19H2,(H,30,34)
• InChIKey: ZHCDBZZFLYEJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3665264
• LogD (pH = 7.4): 2.3842795
• Log P: 2.384511
• Molar Refractivity: 144.1186 cm^3
• Polarizability: 49.96104 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -7.2
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7