1-(2-aminoethyl)-N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 680895
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-5-6-15(11-14(13)2)24-10-4-8-21(3)17(23)16-12-22(9-7-18)20-19-16/h5-6,11-12H,4,7-10,18H2,1-3H3
• InChIKey: VASNUKDXKQKNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.362055
• LogD (pH = 7.4): -0.5343101
• Log P: 1.6379411
• Molar Refractivity: 105.268 cm^3
• Polarizability: 35.409725 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -2.82
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 8