2-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 562503
• Molecular Formular: C15H21ClN4S
• Molecular Mass: 324.87204
• Monoisotopic Mass: 324.11754537
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2nccs2)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC1c1nccs1
• InChI: InChI=1S/C15H21ClN4S/c1-2-3-6-13-18-11(14(16)19-13)10-20-8-4-5-12(20)15-17-7-9-21-15/h7,9,12H,2-6,8,10H2,1H3,(H,18,19)
• InChIKey: SLWFNXZTKGNIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5511916
• LogD (pH = 7.4): 2.974194
• Log P: 2.9836237
• Molar Refractivity: 86.5431 cm^3
• Polarizability: 33.722313 Å^3
• Polar Surface Area: 44.81 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: 3.12
• LOG S: -3.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6