N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 774740
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H21N3OS/c24-20(19-12-15-6-3-4-9-18(15)25-19)21-13-16-7-1-2-8-17(16)14-23-11-5-10-22-23/h1-2,5,7-8,10-12H,3-4,6,9,13-14H2,(H,21,24)
• InChIKey: SILVKFMGNKKQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.42182
• LogD (pH = 7.4): 4.4219418
• Log P: 4.4219437
• Molar Refractivity: 112.4719 cm^3
• Polarizability: 37.894745 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -5.35
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5