1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 653636
• Molecular Formular: C27H29N5O2S
• Molecular Mass: 487.61646
• Monoisotopic Mass: 487.20419619
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(nc1)c1ccccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cnc(s1)c1ccccc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H29N5O2S/c1-19(20-8-4-2-5-9-20)29-26(34)25-23-18-31(13-12-24(23)32(30-25)14-15-33)17-22-16-28-27(35-22)21-10-6-3-7-11-21/h2-11,16,19,33H,12-15,17-18H2,1H3,(H,29,34)
• InChIKey: RMHXWUBADHWAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1588402
• LogD (pH = 7.4): 3.4173667
• Log P: 3.5252793
• Molar Refractivity: 160.4351 cm^3
• Polarizability: 53.198822 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.46
• LOG S: -6.33
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8