1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-phenyl-5-(thiophen-2-yl)-1H-imidazole

• ChemBase ID: 816472
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: n1(c(c(nc1)c1ccccc1)c1sccc1)CC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)Cn1cnc(c1c1cccs1)c1ccccc1
• InChI: InChI=1S/C22H27N3OS/c1-26-13-6-11-24-12-10-18(15-24)16-25-17-23-21(19-7-3-2-4-8-19)22(25)20-9-5-14-27-20/h2-5,7-9,14,17-18H,6,10-13,15-16H2,1H3
• InChIKey: LXYRHUITAMCSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-phenyl-5-(thiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-phenyl-5-(thiophen-2-yl)imidazole
• Synonyms: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-phenyl-5-(2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0065441113
• LogD (pH = 7.4): 0.7949694
• Log P: 3.5532813
• Molar Refractivity: 112.0555 cm^3
• Polarizability: 45.74904 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -4.54
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8