2-(2H-1,2,3-benzotriazol-2-yl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 719502
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H18N6O/c1-21-9-8-17-16(21)15(11-6-7-11)18-14(23)10-22-19-12-4-2-3-5-13(12)20-22/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,18,23)
• InChIKey: QDGDINFBHKKICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.46351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77008754
• LogD (pH = 7.4): 1.2618062
• Log P: 1.276679
• Molar Refractivity: 95.8781 cm^3
• Polarizability: 33.46086 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: 1.59
• LOG S: -2.82
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5