3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[2-(morpholin-4-yl)butyl]urea

• ChemBase ID: 852009
• Molecular Formular: C13H24N6O2
• Molecular Mass: 296.36866
• Monoisotopic Mass: 296.19607404
• SMILES: c1(ncn(n1)CC)NC(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C13H24N6O2/c1-3-11(18-5-7-21-8-6-18)9-14-13(20)16-12-15-10-19(4-2)17-12/h10-11H,3-9H2,1-2H3,(H2,14,16,17,20)
• InChIKey: ARZPNELBEFYNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[2-(morpholin-4-yl)butyl]urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-[2-(morpholin-4-yl)butyl]urea
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-(2-morpholin-4-ylbutyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.681901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5237167
• LogD (pH = 7.4): 0.5519485
• Log P: 0.6172626
• Molar Refractivity: 93.3029 cm^3
• Polarizability: 30.31749 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -2.58
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6