1-(1H-1,2,3-benzotriazol-5-yl)-3-[2-(dimethylamino)ethyl]-3-ethylurea

• ChemBase ID: 453627
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(CCN(C)C)CC)c2
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)nn[nH]2)CCN(C)C
• InChI: InChI=1S/C13H20N6O/c1-4-19(8-7-18(2)3)13(20)14-10-5-6-11-12(9-10)16-17-15-11/h5-6,9H,4,7-8H2,1-3H3,(H,14,20)(H,15,16,17)
• InChIKey: UKPWQUBDZXXNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-[2-(dimethylamino)ethyl]-3-ethylurea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-[2-(dimethylamino)ethyl]-3-ethylurea
• Synonyms: N'-1H-1,2,3-benzotriazol-5-yl-N-[2-(dimethylamino)ethyl]-N-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.841635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8228719
• LogD (pH = 7.4): -0.09181267
• Log P: 0.40488985
• Molar Refractivity: 80.1589 cm^3
• Polarizability: 30.515398 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -1.89
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5