N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase ID: 629991
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCc1ccnn1C
• InChI: InChI=1S/C15H19N3OS/c1-18-12(7-9-17-18)6-8-16-15(19)14-13-5-3-2-4-11(13)10-20-14/h7,9-10H,2-6,8H2,1H3,(H,16,19)
• InChIKey: BFKGDMKJBQJRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5448732
• LogD (pH = 7.4): 2.5449903
• Log P: 2.5449917
• Molar Refractivity: 92.6641 cm^3
• Polarizability: 30.161911 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.32
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4