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

• ChemBase ID: 715798
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C17H23N3OS/c1-3-6-20-11-13(10-19-20)9-18-17(21)16-8-14-7-12(2)4-5-15(14)22-16/h8,10-12H,3-7,9H2,1-2H3,(H,18,21)
• InChIKey: AFPRKHFSOYHALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8637447
• LogD (pH = 7.4): 3.863819
• Log P: 3.8638198
• Molar Refractivity: 101.6805 cm^3
• Polarizability: 33.836784 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: 3.98
• LOG S: -4.91
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5