1-(2-chlorophenyl)-3-(1-{1-[2-(methylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 521986
• Molecular Formular: C18H23ClN6O2
• Molecular Mass: 390.86722
• Monoisotopic Mass: 390.15710169
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN6O2/c1-20-12-17(26)24-10-7-13(8-11-24)25-16(6-9-21-25)23-18(27)22-15-5-3-2-4-14(15)19/h2-6,9,13,20H,7-8,10-12H2,1H3,(H2,22,23,27)
• InChIKey: UKIRVIZJOZDUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(1-{1-[2-(methylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2-{1-[2-(methylamino)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-chlorophenyl)-N'-{1-[1-(N-methylglycyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.837902
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9738985
• LogD (pH = 7.4): -0.422449
• Log P: 1.0020019
• Molar Refractivity: 116.8709 cm^3
• Polarizability: 39.562984 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.31
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5