N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 326444
• Molecular Formular: C17H15ClN4O
• Molecular Mass: 326.7802
• Monoisotopic Mass: 326.0934388
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1c(Cl)cccc1)CC=C)c2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O/c1-2-9-22(11-13-5-3-4-6-14(13)18)17(23)12-7-8-15-16(10-12)20-21-19-15/h2-8,10H,1,9,11H2,(H,19,20,21)
• InChIKey: CBLMQAQJDLZNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6582026
• LogD (pH = 7.4): 3.5972333
• Log P: 3.6590421
• Molar Refractivity: 91.51 cm^3
• Polarizability: 35.18349 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -4.76
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5