2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 828287
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2n(cnc2)C2CCCC2)CCC1
• Canonical SMILES: C1CCC(C1)n1cncc1CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4S/c1-2-7-15(6-1)24-14-21-12-16(24)13-23-11-5-9-18(23)20-22-17-8-3-4-10-19(17)25-20/h3-4,8,10,12,14-15,18H,1-2,5-7,9,11,13H2
• InChIKey: FUCZTQDFNIKTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[(3-cyclopentylimidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1045685
• LogD (pH = 7.4): 3.6409929
• Log P: 3.8501709
• Molar Refractivity: 101.0395 cm^3
• Polarizability: 40.445988 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4