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

• ChemBase ID: 421458
• Molecular Formular: C18H23ClN6O2
• Molecular Mass: 390.86722
• Monoisotopic Mass: 390.15710169
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN6O2/c19-14-3-1-2-4-15(14)22-18(27)23-16-6-10-21-25(16)13-7-11-24(12-8-13)17(26)5-9-20/h1-4,6,10,13H,5,7-9,11-12,20H2,(H2,22,23,27)
• InChIKey: IINKUXUDHLSDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.842159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.127579
• LogD (pH = 7.4): -0.90456396
• Log P: 0.6964657
• Molar Refractivity: 116.7957 cm^3
• Polarizability: 39.562984 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -3.26
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5