1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 619633
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 291.18075833
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C13H21N7O/c1-5-11-15-12(18-19(11)4)16-13(21)14-6-7-20-10(3)8-9(2)17-20/h8H,5-7H2,1-4H3,(H2,14,16,18,21)
• InChIKey: DZDGAHGFJUNFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.688618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90234625
• LogD (pH = 7.4): 0.9052673
• Log P: 0.9053261
• Molar Refractivity: 104.3191 cm^3
• Polarizability: 29.468504 Å^3
• Polar Surface Area: 89.66 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: 1.37
• LOG S: -2.49
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5