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

• ChemBase ID: 585455
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-11-2-5-15-12(6-11)7-16(22-15)17(21)19-9-14-8-18-10-20(14)13-3-4-13/h7-8,10-11,13H,2-6,9H2,1H3,(H,19,21)
• InChIKey: ZPACRVSYQYHOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5777352
• LogD (pH = 7.4): 3.016683
• Log P: 3.0474012
• Molar Refractivity: 88.4447 cm^3
• Polarizability: 33.12122 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: 2.9
• LOG S: -3.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4