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

• ChemBase ID: 420170
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: s1c(C2N(Cc3n(cnc3)Cc3ccccc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-22-21(26)20-10-9-19(27-20)18-8-5-11-24(18)14-17-12-23-15-25(17)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3,(H,22,26)
• InChIKey: KPHUPBPNBRWOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1439905
• LogD (pH = 7.4): 2.7327385
• Log P: 2.9739976
• Molar Refractivity: 109.4152 cm^3
• Polarizability: 41.43405 Å^3
• Polar Surface Area: 50.16 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: 2.54
• LOG S: -4.14
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6