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

• ChemBase ID: 500161
• Molecular Formular: C11H22N6O
• Molecular Mass: 254.33198
• Monoisotopic Mass: 254.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCN(C)C)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCN(C)C)CC
• InChI: InChI=1S/C11H22N6O/c1-4-16(8-7-15(2)3)11(18)10-9-17(6-5-12)14-13-10/h9H,4-8,12H2,1-3H3
• InChIKey: JJARJVGVKXBUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.5717397
• LogD (pH = 7.4): -3.9886084
• Log P: -0.71745855
• Molar Refractivity: 82.5357 cm^3
• Polarizability: 26.831795 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.06
• LOG S: -0.61
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7