3-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase ID: 415192
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-3-20-8-10-21(11-9-20)18-29-16-13-22(14-17-29)30-24(12-15-26-30)28-25(31)27-23-7-5-4-6-19(23)2/h4-12,15,22H,3,13-14,16-18H2,1-2H3,(H2,27,28,31)
• InChIKey: QUDBPHLSWHYWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-(2-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8467938
• LogD (pH = 7.4): 3.5577557
• Log P: 4.858497
• Molar Refractivity: 138.9566 cm^3
• Polarizability: 47.63137 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.42
• LOG S: -6.85
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5