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

• ChemBase ID: 609556
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2c(c3nc[nH]n3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N5OS/c26-20(14-7-2-1-6-13(14)18-21-12-22-24-18)25-11-5-9-16(25)19-23-15-8-3-4-10-17(15)27-19/h1-4,6-8,10,12,16H,5,9,11H2,(H,21,22,24)
• InChIKey: UDWKPRXRTZHGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7467072
• LogD (pH = 7.4): 3.7311618
• Log P: 3.7469928
• Molar Refractivity: 115.499 cm^3
• Polarizability: 40.89031 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.27
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3