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

• ChemBase ID: 682592
• Molecular Formular: C22H30ClN5O
• Molecular Mass: 415.9595
• Monoisotopic Mass: 415.21388829
• SMILES: c1(n(ncc1)C1CCN(C(CC2(CC2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(CC1(C)CC1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN5O/c1-16(15-22(2)10-11-22)27-13-8-17(9-14-27)28-20(7-12-24-28)26-21(29)25-19-6-4-3-5-18(19)23/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H2,25,26,29)
• InChIKey: KHJNTSRHBHVZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.895505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66908383
• LogD (pH = 7.4): 1.5661017
• Log P: 3.7656856
• Molar Refractivity: 129.9793 cm^3
• Polarizability: 44.862537 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -6.4
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6