6-chloro-2-[4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 633130
• Molecular Formular: C15H15ClN6OS
• Molecular Mass: 362.8372
• Monoisotopic Mass: 362.07165781
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCN(C(=O)c2[nH]nnc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCCN(CC1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C15H15ClN6OS/c16-10-2-3-11-13(8-10)24-15(18-11)22-5-1-4-21(6-7-22)14(23)12-9-17-20-19-12/h2-3,8-9H,1,4-7H2,(H,17,19,20)
• InChIKey: OVDNOOWPOHNEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-[4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 6-chloro-2-[4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1314144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2521327
• LogD (pH = 7.4): 1.2123231
• Log P: 2.3412676
• Molar Refractivity: 93.6145 cm^3
• Polarizability: 35.533737 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.65
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2