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

• ChemBase ID: 343938
• Molecular Formular: C22H29ClN6O2
• Molecular Mass: 444.95766
• Monoisotopic Mass: 444.20405188
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-27-12-4-5-16(15-27)21(30)28-13-9-17(10-14-28)29-20(8-11-24-29)26-22(31)25-19-7-3-2-6-18(19)23/h2-3,6-8,11,16-17H,4-5,9-10,12-15H2,1H3,(H2,25,26,31)
• InChIKey: QEMRMHSYTPMXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.84106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0938532
• LogD (pH = 7.4): 0.47051695
• Log P: 2.0325246
• Molar Refractivity: 134.3089 cm^3
• Polarizability: 46.181263 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -5.27
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4