N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 862767
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)9-10-20(3)16(22)15-12-21(18-17-15)11-13-5-7-14(23-4)8-6-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: GDCHMYVZSHPHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5651432
• LogD (pH = 7.4): 0.19017321
• Log P: 1.2895192
• Molar Refractivity: 100.9131 cm^3
• Polarizability: 33.720356 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.55
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7