1-[(2S)-pyrrolidin-2-ylmethyl]-2-(thiophen-3-yl)-1H-imidazole

• ChemBase ID: 864969
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: c1(n(ccn1)C[C@H]1NCCC1)c1cscc1
• Canonical SMILES: C1CN[C@@H](C1)Cn1ccnc1c1cscc1
• InChI: InChI=1S/C12H15N3S/c1-2-11(13-4-1)8-15-6-5-14-12(15)10-3-7-16-9-10/h3,5-7,9,11,13H,1-2,4,8H2/t11-/m0/s1
• InChIKey: MNOMUKSLODWFRP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-pyrrolidin-2-ylmethyl]-2-(thiophen-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(2S)-pyrrolidin-2-ylmethyl]-2-(thiophen-3-yl)imidazole
• Synonyms: 1-[(2S)-pyrrolidin-2-ylmethyl]-2-(3-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7148911
• LogD (pH = 7.4): -1.1320089
• Log P: 1.9848251
• Molar Refractivity: 76.0525 cm^3
• Polarizability: 25.989403 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.23
• LOG S: -0.94
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3