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

• ChemBase ID: 704446
• Molecular Formular: C25H24N6O2S
• Molecular Mass: 472.56206
• Monoisotopic Mass: 472.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cncs1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C25H24N6O2S/c32-24(28-14-19-8-4-5-11-27-19)23-20-16-30(25(33)22-15-26-17-34-22)12-10-21(20)31(29-23)13-9-18-6-2-1-3-7-18/h1-8,11,15,17H,9-10,12-14,16H2,(H,28,32)
• InChIKey: GMLYHDIHDQHLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9895916
• LogD (pH = 7.4): 2.007334
• Log P: 2.0075653
• Molar Refractivity: 141.64 cm^3
• Polarizability: 48.675407 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: 1.78
• LOG S: -6.68
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7