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

• ChemBase ID: 561069
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H](N)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@H](N)C)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c1-12(20)17(26)24-9-6-15(7-10-24)25-16(5-8-21-25)23-18(27)22-14-4-2-3-13(19)11-14/h2-5,8,11-12,15H,6-7,9-10,20H2,1H3,(H2,22,23,27)/t12-/m1/s1
• InChIKey: PNGLJVNSHUVFRG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341476
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9733381
• LogD (pH = 7.4): -0.34374812
• Log P: 0.67684305
• Molar Refractivity: 112.0018 cm^3
• Polarizability: 37.361855 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: 1.58
• LOG S: -3.28
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4