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

• ChemBase ID: 425499
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(O)C
• InChI: InChI=1S/C19H25N5O4/c1-13(25)18(26)23-11-8-14(9-12-23)24-17(7-10-20-24)22-19(27)21-15-5-3-4-6-16(15)28-2/h3-7,10,13-14,25H,8-9,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: GEBKSHHCONAHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720454
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4832891
• LogD (pH = 7.4): 0.48315358
• Log P: 0.48335162
• Molar Refractivity: 116.5911 cm^3
• Polarizability: 39.308228 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.09
• LOG S: -2.96
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5