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

• ChemBase ID: 479049
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC=C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H25N5O2/c1-3-6-19(26)24-13-10-16(11-14-24)25-18(9-12-21-25)23-20(27)22-17-8-5-4-7-15(17)2/h3-5,7-9,12,16H,1,6,10-11,13-14H2,2H3,(H2,22,23,27)
• InChIKey: AZLZJNCPUKTRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2439842
• LogD (pH = 7.4): 2.2440236
• Log P: 2.2440445
• Molar Refractivity: 118.245 cm^3
• Polarizability: 39.47647 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -5.51
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5