2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 703554
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c12c(CN(C(=O)c3sc4c(c3)CCCCC4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H21N3O2S/c21-7-6-20-14-11-19(10-13(14)9-18-20)17(22)16-8-12-4-2-1-3-5-15(12)23-16/h8-9,21H,1-7,10-11H2
• InChIKey: OPEGOHXLRRVPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3467906
• LogD (pH = 7.4): 2.3468409
• Log P: 2.3468416
• Molar Refractivity: 102.0814 cm^3
• Polarizability: 33.760593 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.08
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3