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

• ChemBase ID: 536350
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O/c1-2-18-6-8-19(9-7-18)17-29-14-11-22(12-15-29)30-23(10-13-26-30)28-24(31)27-21-5-3-4-20(25)16-21/h3-10,13,16,22H,2,11-12,14-15,17H2,1H3,(H2,27,28,31)
• InChIKey: JFVJTPYUDKFACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.476081
• LogD (pH = 7.4): 3.1870198
• Log P: 4.487777
• Molar Refractivity: 134.1318 cm^3
• Polarizability: 45.509586 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: 4.66
• LOG S: -6.8
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5