1-(3-cyano-4-methylphenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea

• ChemBase ID: 683932
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(N(Cc1cn(nc1)CC)CCOC)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)C#N)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N5O2/c1-4-23-13-15(11-20-23)12-22(7-8-25-3)18(24)21-17-6-5-14(2)16(9-17)10-19/h5-6,9,11,13H,4,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: QCKQLNHKQDUDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methylphenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• IUPAC Traditional name: 1-(3-cyano-4-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• Synonyms: N'-(3-cyano-4-methylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1563709
• LogD (pH = 7.4): 2.1564445
• Log P: 2.156446
• Molar Refractivity: 109.462 cm^3
• Polarizability: 36.168922 Å^3
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.49
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 7