4-[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase ID: 421414
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(ncc(s1)CN1Cc2c([nH]nc2CC)CC1)N1CCOCC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H23N5OS/c1-2-14-13-11-20(4-3-15(13)19-18-14)10-12-9-17-16(23-12)21-5-7-22-8-6-21/h9H,2-8,10-11H2,1H3,(H,18,19)
• InChIKey: PSKRGXZDZKPUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC Traditional name: 4-[5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazol-2-yl]morpholine
• Synonyms: 3-ethyl-5-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29561403
• LogD (pH = 7.4): 1.7051486
• Log P: 1.8714194
• Molar Refractivity: 93.3855 cm^3
• Polarizability: 34.678146 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -0.73
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4