1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 677145
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C17H19N5OS/c23-16(8-4-9-21-12-18-11-19-21)22-10-3-6-14(22)17-20-13-5-1-2-7-15(13)24-17/h1-2,5,7,11-12,14H,3-4,6,8-10H2
• InChIKey: QLVVYUBBSJJEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9139838
• LogD (pH = 7.4): 1.9142686
• Log P: 1.9142723
• Molar Refractivity: 103.5867 cm^3
• Polarizability: 36.357597 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.86
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5