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

• ChemBase ID: 382352
• Molecular Formular: C19H24N4S
• Molecular Mass: 340.48566
• Monoisotopic Mass: 340.17216779
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc([nH]c2)CCCC)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N4S/c1-2-3-10-18-20-12-14(21-18)13-23-11-6-8-16(23)19-22-15-7-4-5-9-17(15)24-19/h4-5,7,9,12,16H,2-3,6,8,10-11,13H2,1H3,(H,20,21)
• InChIKey: ZKGCEVKCDLQJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5414662
• LogD (pH = 7.4): 4.0070066
• Log P: 4.146002
• Molar Refractivity: 97.5995 cm^3
• Polarizability: 39.339832 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: 3.05
• LOG S: -3.27
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6