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

• ChemBase ID: 564680
• Molecular Formular: C21H29FN6O2
• Molecular Mass: 416.4923632
• Monoisotopic Mass: 416.23360242
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN(CC)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)CC
• InChI: InChI=1S/C21H29FN6O2/c1-3-26(4-2)15-20(29)27-12-9-18(10-13-27)28-19(8-11-23-28)25-21(30)24-17-7-5-6-16(22)14-17/h5-8,11,14,18H,3-4,9-10,12-13,15H2,1-2H3,(H2,24,25,30)
• InChIKey: LFIXGBSCMJXYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8739255
• LogD (pH = 7.4): 0.8946725
• Log P: 1.637323
• Molar Refractivity: 127.0744 cm^3
• Polarizability: 42.857475 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: 2.2
• LOG S: -4.71
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4