5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 572978
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(C(=O)C2CN(C(=O)c3cc4nn[nH]c4cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H18N6O2/c1-22-8-6-18-16(22)15(24)12-3-2-7-23(10-12)17(25)11-4-5-13-14(9-11)20-21-19-13/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,20,21)
• InChIKey: HOWHHAAYIXSQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0482594
• LogD (pH = 7.4): 1.0037776
• Log P: 1.0652827
• Molar Refractivity: 92.3036 cm^3
• Polarizability: 35.17403 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -2.96
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3