1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase ID: 842019
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCc2nc(n[nH]2)Cl)CCC1
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16ClN5OS/c17-16-19-13(20-21-16)7-8-14(23)22-9-3-5-11(22)15-18-10-4-1-2-6-12(10)24-15/h1-2,4,6,11H,3,5,7-9H2,(H,19,20,21)
• InChIKey: SBUHLKIBZMRROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6428092
• LogD (pH = 7.4): 2.6008656
• Log P: 2.643417
• Molar Refractivity: 93.6643 cm^3
• Polarizability: 36.55414 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.01
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4