1-{4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 579255
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(sc2)C(=O)C)C1)COc1ccccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H19N3O3S/c1-13(24)19-9-14(12-27-19)20(25)23-8-7-17-16(10-23)18(22-21-17)11-26-15-5-3-2-4-6-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: FVEJQYAMQUQECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.23022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1498697
• LogD (pH = 7.4): 2.1498797
• Log P: 2.1498861
• Molar Refractivity: 104.3736 cm^3
• Polarizability: 38.911373 Å^3
• Polar Surface Area: 75.29 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: 2.29
• LOG S: -3.94
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5