1-(4-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 501463
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1csc(c1)C(=O)C)CC
• InChI: InChI=1S/C16H21N3O2S/c1-3-19-15-4-5-18(8-13(15)14(9-20)17-19)7-12-6-16(11(2)21)22-10-12/h6,10,20H,3-5,7-9H2,1-2H3
• InChIKey: FURWNBFNFRPSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4766337
• LogD (pH = 7.4): 0.92932993
• Log P: 0.9396229
• Molar Refractivity: 99.7492 cm^3
• Polarizability: 33.29202 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -0.52
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5