5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 631579
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: s1c(C2N(Cc3n(cnc3)Cc3ccccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c21-20(25)19-9-8-18(26-19)17-7-4-10-23(17)13-16-11-22-14-24(16)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2,(H2,21,25)
• InChIKey: OJSRDKANAKAETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(3-benzylimidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91504276
• LogD (pH = 7.4): 2.506914
• Log P: 2.7503216
• Molar Refractivity: 104.5185 cm^3
• Polarizability: 39.593372 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.84
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6