6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 475733
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H20N4O2S/c23-6-5-12-7-19-17-15(9-21-22(17)10-12)18(24)20-8-13-11-25-16-4-2-1-3-14(13)16/h7,9-11,23H,1-6,8H2,(H,20,24)
• InChIKey: MZNIHQTYHNCREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.724481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3382058
• LogD (pH = 7.4): 2.3382072
• Log P: 2.3382092
• Molar Refractivity: 108.4583 cm^3
• Polarizability: 36.05755 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.1
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 5