1-[4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol

• ChemBase ID: 863760
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2nc(sc2)NC)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1csc(n1)NC)O
• InChI: InChI=1S/C17H25N5OS/c1-3-16(23)11-22-9-14(8-19-22)13-4-6-21(7-5-13)10-15-12-24-17(18-2)20-15/h4,8-9,12,16,23H,3,5-7,10-11H2,1-2H3,(H,18,20)
• InChIKey: FGDZBQHVECQHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-dihydro-2H-pyridin-4-yl)pyrazol-1-yl]butan-2-ol
• Synonyms: 1-[4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4301684
• LogD (pH = 7.4): 1.571031
• Log P: 1.6490414
• Molar Refractivity: 110.5741 cm^3
• Polarizability: 37.069706 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.11
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 7