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

• ChemBase ID: 595142
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Nc1c(cc(cc1)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H30N4O2/c1-7-24-17(5)18(16(4)22-24)13-23(10-11-26-6)20(25)21-19-9-8-14(2)12-15(19)3/h8-9,12H,7,10-11,13H2,1-6H3,(H,21,25)
• InChIKey: XZNVMFKBGDFXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1427653
• LogD (pH = 7.4): 3.144678
• Log P: 3.1447027
• Molar Refractivity: 118.5228 cm^3
• Polarizability: 39.614384 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.44
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7