2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole

• ChemBase ID: 580542
• Molecular Formular: C28H29N5OS
• Molecular Mass: 483.62776
• Monoisotopic Mass: 483.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1scc(n1)c1ccccc1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C28H29N5OS/c34-28(32-14-7-8-15-32)27-23-18-31(19-26-29-24(20-35-26)22-11-5-2-6-12-22)16-13-25(23)33(30-27)17-21-9-3-1-4-10-21/h1-6,9-12,20H,7-8,13-19H2
• InChIKey: SZMKHAZUMRTKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole
• Synonyms: 1-benzyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6721473
• LogD (pH = 7.4): 4.3555746
• Log P: 4.377312
• Molar Refractivity: 151.3672 cm^3
• Polarizability: 54.37509 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -6.01
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6