1-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 767882
• Molecular Formular: C11H17N7O
• Molecular Mass: 263.29898
• Monoisotopic Mass: 263.1494582
• SMILES: c1(nnn(c1)C)NC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1nnn(c1)C)CCn1cccn1
• InChI: InChI=1S/C11H17N7O/c1-3-17(7-8-18-6-4-5-12-18)11(19)13-10-9-16(2)15-14-10/h4-6,9H,3,7-8H2,1-2H3,(H,13,19)
• InChIKey: KAMLYVJXWHQKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5524589
• LogD (pH = 7.4): 0.5524521
• Log P: 0.5525934
• Molar Refractivity: 94.706 cm^3
• Polarizability: 26.042707 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -1.71
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5