N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 438064
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)c1cc2nn[nH]c2cc1
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1ccc2c(c1)nn[nH]2)C1CC1
• InChI: InChI=1S/C19H20N4O2/c1-2-25-16-8-3-13(4-9-16)12-23(15-6-7-15)19(24)14-5-10-17-18(11-14)21-22-20-17/h3-5,8-11,15H,2,6-7,12H2,1H3,(H,20,21,22)
• InChIKey: ZLWMTVLNPRCGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-cyclopropyl-N-(4-ethoxybenzyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9876099
• LogD (pH = 7.4): 2.926686
• Log P: 2.9884489
• Molar Refractivity: 95.9655 cm^3
• Polarizability: 37.190712 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.24
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6