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

• ChemBase ID: 321619
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1scc(n1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5OS/c1-2-28-20-10-13-26(14-18(20)22(25-28)23(29)27-11-6-7-12-27)15-21-24-19(16-30-21)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3
• InChIKey: PZFFQTAHJWMEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-ethyl-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-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole
• Synonyms: 1-ethyl-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): 2.3120792
• LogD (pH = 7.4): 2.9883683
• Log P: 3.0096471
• Molar Refractivity: 131.5032 cm^3
• Polarizability: 46.613636 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -4.85
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4