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

• ChemBase ID: 527569
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(Nc1c(C(C)(C)C)cccc1)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1C(C)(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H30N4O2/c1-6-24-15-16(13-21-24)14-23(11-12-26-5)19(25)22-18-10-8-7-9-17(18)20(2,3)4/h7-10,13,15H,6,11-12,14H2,1-5H3,(H,22,25)
• InChIKey: URQJGEDLUNYOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3319097
• LogD (pH = 7.4): 3.3319833
• Log P: 3.3319848
• Molar Refractivity: 117.3651 cm^3
• Polarizability: 39.847855 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.31
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8