1-(3-fluorophenyl)-3-(1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 489998
• Molecular Formular: C23H25FN6O2
• Molecular Mass: 436.4820032
• Monoisotopic Mass: 436.20230229
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cnccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1cccnc1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H25FN6O2/c24-18-4-1-5-19(15-18)27-23(32)28-21-8-12-26-30(21)20-9-13-29(14-10-20)22(31)7-6-17-3-2-11-25-16-17/h1-5,8,11-12,15-16,20H,6-7,9-10,13-14H2,(H2,27,28,32)
• InChIKey: YNWBCJVKEVULOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-(1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-(2-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(3-fluorophenyl)-N'-(1-{1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0014722
• LogD (pH = 7.4): 2.0920744
• Log P: 2.0934446
• Molar Refractivity: 131.3142 cm^3
• Polarizability: 44.49899 Å^3
• Polar Surface Area: 92.15 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: 1.04
• LOG S: -6.45
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6