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

• ChemBase ID: 838731
• Molecular Formular: C20H19N5S
• Molecular Mass: 361.46336
• Monoisotopic Mass: 361.13611663
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nnn(c2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N5S/c1-2-7-16(8-3-1)25-14-15(22-23-25)13-24-12-6-10-18(24)20-21-17-9-4-5-11-19(17)26-20/h1-5,7-9,11,14,18H,6,10,12-13H2
• InChIKey: WAPKYKOAVBBEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4159644
• LogD (pH = 7.4): 4.2253532
• Log P: 4.256676
• Molar Refractivity: 103.0938 cm^3
• Polarizability: 41.44549 Å^3
• Polar Surface Area: 46.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -3.93
• Polar Surface Area: 46.84 Å^2