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

• ChemBase ID: 829718
• Molecular Formular: C18H23ClN6O2
• Molecular Mass: 390.86722
• Monoisotopic Mass: 390.15710169
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](N)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H](N)C)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN6O2/c1-12(20)17(26)24-10-7-13(8-11-24)25-16(6-9-21-25)23-18(27)22-15-5-3-2-4-14(15)19/h2-6,9,12-13H,7-8,10-11,20H2,1H3,(H2,22,23,27)/t12-/m0/s1
• InChIKey: HHOCDJAOUAZHRN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.835298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5119607
• LogD (pH = 7.4): 0.11755066
• Log P: 1.1381857
• Molar Refractivity: 116.5902 cm^3
• Polarizability: 39.562984 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.42