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

• ChemBase ID: 335926
• Molecular Formular: C17H21ClN6O2
• Molecular Mass: 376.84064
• Monoisotopic Mass: 376.14145162
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN6O2/c18-13-3-1-2-4-14(13)21-17(26)22-15-5-8-20-24(15)12-6-9-23(10-7-12)16(25)11-19/h1-5,8,12H,6-7,9-11,19H2,(H2,21,22,26)
• InChIKey: UKBBWQUILRRANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.834631
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9185325
• LogD (pH = 7.4): -0.23452604
• Log P: 0.5694215
• Molar Refractivity: 112.0963 cm^3
• Polarizability: 37.73081 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -3.02
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4