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

• ChemBase ID: 650722
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN(CC)CC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)CC
• InChI: InChI=1S/C22H32N6O2/c1-4-26(5-2)16-21(29)27-14-11-18(12-15-27)28-20(10-13-23-28)25-22(30)24-19-9-7-6-8-17(19)3/h6-10,13,18H,4-5,11-12,14-16H2,1-3H3,(H2,24,25,30)
• InChIKey: SAZALFPSQLNFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[2-(diethylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-(2-{1-[2-(diethylamino)acetyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(N,N-diethylglycyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50320804
• LogD (pH = 7.4): 1.2654164
• Log P: 2.0080426
• Molar Refractivity: 131.8992 cm^3
• Polarizability: 44.926586 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -4.72
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4