1-(3-butoxyphenyl)-3-[2-(1H-pyrazol-4-yl)ethyl]urea

• ChemBase ID: 360835
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(Nc1cc(OCCCC)ccc1)NCCc1c[nH]nc1
• Canonical SMILES: CCCCOc1cccc(c1)NC(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H22N4O2/c1-2-3-9-22-15-6-4-5-14(10-15)20-16(21)17-8-7-13-11-18-19-12-13/h4-6,10-12H,2-3,7-9H2,1H3,(H,18,19)(H2,17,20,21)
• InChIKey: IYOVEHRBHQZOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-butoxyphenyl)-3-[2-(1H-pyrazol-4-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-butoxyphenyl)-3-[2-(1H-pyrazol-4-yl)ethyl]urea
• Synonyms: N-(3-butoxyphenyl)-N'-[2-(1H-pyrazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1281395
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5844917
• LogD (pH = 7.4): 2.5846303
• Log P: 2.5846329
• Molar Refractivity: 87.8862 cm^3
• Polarizability: 32.63142 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.21
• LOG S: -4.15
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8