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

• ChemBase ID: 700255
• Molecular Formular: C27H24N6O2S
• Molecular Mass: 496.58346
• Monoisotopic Mass: 496.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C27H24N6O2S/c34-26(29-15-24-28-11-13-36-24)25-20-17-32(27(35)22-14-19-8-4-5-9-21(19)30-22)12-10-23(20)33(31-25)16-18-6-2-1-3-7-18/h1-9,11,13-14,30H,10,12,15-17H2,(H,29,34)
• InChIKey: BLCRQPGWMXJUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.303724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8143983
• LogD (pH = 7.4): 2.8145876
• Log P: 2.8145947
• Molar Refractivity: 150.071 cm^3
• Polarizability: 52.96994 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -7.78
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6