N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 738795
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21N7O2/c1-29-16-9-7-15(8-10-16)13-26-14-18(23-24-26)20(28)21-11-4-12-27-19-6-3-2-5-17(19)22-25-27/h2-3,5-10,14H,4,11-13H2,1H3,(H,21,28)
• InChIKey: XIZDAYAUYUJEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3605871
• LogD (pH = 7.4): 2.3605733
• Log P: 2.3605917
• Molar Refractivity: 130.1678 cm^3
• Polarizability: 41.53787 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.9
• LOG S: -5.16
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7