1-(2-chlorophenyl)-3-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 547657
• Molecular Formular: C20H26ClN5O
• Molecular Mass: 387.90634
• Monoisotopic Mass: 387.18258816
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN5O/c21-17-7-3-4-8-18(17)23-20(27)24-19-9-12-22-26(19)16-10-13-25(14-11-16)15-5-1-2-6-15/h3-4,7-9,12,15-16H,1-2,5-6,10-11,13-14H2,(H2,23,24,27)
• InChIKey: HOSDJQVGVGIETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-[2-(1-cyclopentylpiperidin-4-yl)pyrazol-3-yl]urea
• Synonyms: N-(2-chlorophenyl)-N'-[1-(1-cyclopentyl-4-piperidinyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20120487
• LogD (pH = 7.4): 1.3569499
• Log P: 3.3931658
• Molar Refractivity: 120.8786 cm^3
• Polarizability: 41.184986 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -6.02
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4