N-(3-methoxypropyl)-5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 528043
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: s1c(C2N(Cc3nc([nH]c3)C)CCC2)ccc1C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-20-11-14(21-13)12-22-9-3-5-15(22)16-6-7-17(25-16)18(23)19-8-4-10-24-2/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UARWBCDIJJIQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46802574
• LogD (pH = 7.4): 1.1337718
• Log P: 1.3233682
• Molar Refractivity: 99.8558 cm^3
• Polarizability: 38.085587 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8