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

• ChemBase ID: 743613
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-2-5-18(26)24-12-9-14(10-13-24)25-17(8-11-21-25)23-19(27)22-16-7-4-3-6-15(16)20/h3-4,6-8,11,14H,9-10,12-13H2,1H3,(H2,22,23,27)
• InChIKey: HWRZRWXPDYTIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-chlorophenyl)urea
• IUPAC Traditional name: 3-{2-[1-(but-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-chlorophenyl)urea
• Synonyms: N-{1-[1-(2-butynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-chlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.735235
• LogD (pH = 7.4): 2.7351441
• Log P: 2.735297
• Molar Refractivity: 117.3777 cm^3
• Polarizability: 38.779835 Å^3
• Polar Surface Area: 79.26 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: 1.6
• LOG S: -6.67
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4