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

• ChemBase ID: 557093
• Molecular Formular: C20H24ClN7O
• Molecular Mass: 413.90386
• Monoisotopic Mass: 413.1730861
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]nc(c1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN7O/c1-14-12-15(26-25-14)13-27-10-7-16(8-11-27)28-19(6-9-22-28)24-20(29)23-18-5-3-2-4-17(18)21/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,25,26)(H2,23,24,29)
• InChIKey: ANVGHASPZCYWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8338995
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34909502
• LogD (pH = 7.4): 1.9890517
• Log P: 2.3466854
• Molar Refractivity: 127.2344 cm^3
• Polarizability: 42.728306 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -5.72
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5