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

• ChemBase ID: 496607
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC=C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H25N5O3/c1-3-6-19(26)24-13-10-15(11-14-24)25-18(9-12-21-25)23-20(27)22-16-7-4-5-8-17(16)28-2/h3-5,7-9,12,15H,1,6,10-11,13-14H2,2H3,(H2,22,23,27)
• InChIKey: SCENDSUHMLJHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5728893
• LogD (pH = 7.4): 1.5727543
• Log P: 1.5729519
• Molar Refractivity: 119.667 cm^3
• Polarizability: 40.246014 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -5.01
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5