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

• ChemBase ID: 362136
• Molecular Formular: C22H28ClN7O
• Molecular Mass: 441.95702
• Monoisotopic Mass: 441.20438623
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN7O/c1-16(2)29-15-17(13-25-29)14-28-11-8-18(9-12-28)30-21(7-10-24-30)27-22(31)26-20-6-4-3-5-19(20)23/h3-7,10,13,15-16,18H,8-9,11-12,14H2,1-2H3,(H2,26,27,31)
• InChIKey: ZKIJRWYRUOLUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -6.57

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.834219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86947685
• LogD (pH = 7.4): 2.6103122
• Log P: 3.1923733
• Molar Refractivity: 147.1488 cm^3
• Polarizability: 46.399635 Å^3
• Polar Surface Area: 80.01 Å^2