dimethyl[1-(pyridin-2-yl)-2-(4H-1,2,4-triazol-4-yl)ethyl]amine

• ChemBase ID: 455600
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: n1(cnnc1)CC(c1ncccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccn1)Cn1cnnc1)C
• InChI: InChI=1S/C11H15N5/c1-15(2)11(7-16-8-13-14-9-16)10-5-3-4-6-12-10/h3-6,8-9,11H,7H2,1-2H3
• InChIKey: GHZIVDMNMCXICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[1-(pyridin-2-yl)-2-(4H-1,2,4-triazol-4-yl)ethyl]amine
• IUPAC Traditional name: dimethyl[1-(pyridin-2-yl)-2-(1,2,4-triazol-4-yl)ethyl]amine
• Synonyms: N,N-dimethyl-1-pyridin-2-yl-2-(4H-1,2,4-triazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.605981
• LogD (pH = 7.4): -0.21896954
• Log P: -0.06312641
• Molar Refractivity: 63.8236 cm^3
• Polarizability: 23.766054 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.96
• LOG S: 0.66
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4