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

• ChemBase ID: 722395
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c19-13-2-1-3-14(12-13)22-18(27)23-16-5-9-21-25(16)15-6-10-24(11-7-15)17(26)4-8-20/h1-3,5,9,12,15H,4,6-8,10-11,20H2,(H2,22,23,27)
• InChIKey: ZUVSFCYEARFDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.343628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5889895
• LogD (pH = 7.4): -1.3661249
• Log P: 0.34509152
• Molar Refractivity: 112.2073 cm^3
• Polarizability: 37.361855 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: 1.4
• LOG S: -3.12
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 5