3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[2-(4-methoxyphenyl)ethyl]urea

• ChemBase ID: 726430
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCC(n1nccc1NC(=O)NCCc1ccc(cc1)OC)C
• InChI: InChI=1S/C17H24N4O2/c1-4-13(2)21-16(10-12-19-21)20-17(22)18-11-9-14-5-7-15(23-3)8-6-14/h5-8,10,12-13H,4,9,11H2,1-3H3,(H2,18,20,22)
• InChIKey: YHZKTMDCIIZGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[2-(4-methoxyphenyl)ethyl]urea
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-3-[2-(sec-butyl)pyrazol-3-yl]urea
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-N'-[2-(4-methoxyphenyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7695434
• LogD (pH = 7.4): 2.769605
• Log P: 2.769606
• Molar Refractivity: 102.1733 cm^3
• Polarizability: 34.393734 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.28
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7