3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea

• ChemBase ID: 859468
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(NC(=O)N(Cc2cc(OCC)ccc2)CCO)n(ncc1)C1CCCC1
• Canonical SMILES: OCCN(C(=O)Nc1ccnn1C1CCCC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H28N4O3/c1-2-27-18-9-5-6-16(14-18)15-23(12-13-25)20(26)22-19-10-11-21-24(19)17-7-3-4-8-17/h5-6,9-11,14,17,25H,2-4,7-8,12-13,15H2,1H3,(H,22,26)
• InChIKey: LXBJLZFNESVCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea
• Synonyms: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.186843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4300616
• LogD (pH = 7.4): 2.4301221
• Log P: 2.4301236
• Molar Refractivity: 116.0777 cm^3
• Polarizability: 39.81782 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.31
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8