N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 712116
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1nc2c(n1C)ccc(C(=O)NC(Cn1cncc1)CC)c2
• Canonical SMILES: CCC(NC(=O)c1ccc2c(c1)nnn2C)Cn1cncc1
• InChI: InChI=1S/C15H18N6O/c1-3-12(9-21-7-6-16-10-21)17-15(22)11-4-5-14-13(8-11)18-19-20(14)2/h4-8,10,12H,3,9H2,1-2H3,(H,17,22)
• InChIKey: KUVLXBYSTGSNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-1-methyl-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8138333
• LogD (pH = 7.4): 1.2782031
• Log P: 1.3452989
• Molar Refractivity: 94.1325 cm^3
• Polarizability: 32.13981 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.15
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5