8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 658654
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc2nc(s1)N1CCCC1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C15H20N6OS/c1-2-21-14(17-9-18-21)10-7-12(22)16-8-11-13(10)23-15(19-11)20-5-3-4-6-20/h9-10H,2-8H2,1H3,(H,16,22)
• InChIKey: CQBJOGBRKGYXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 8-(2-ethyl-1,2,4-triazol-3-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9346282
• LogD (pH = 7.4): 0.9348648
• Log P: 0.9348681
• Molar Refractivity: 100.0743 cm^3
• Polarizability: 32.920116 Å^3
• Polar Surface Area: 75.94 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: 0.23
• LOG S: -3.13
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3