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

• ChemBase ID: 443190
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2c(n3ncnc3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N5OS/c26-20(14-6-1-3-8-16(14)25-13-21-12-22-25)24-11-5-9-17(24)19-23-15-7-2-4-10-18(15)27-19/h1-4,6-8,10,12-13,17H,5,9,11H2
• InChIKey: UWJWNRLROAVNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2260168
• LogD (pH = 7.4): 3.2261546
• Log P: 3.2261565
• Molar Refractivity: 104.7622 cm^3
• Polarizability: 40.88388 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.42
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3