1-(3-fluorophenyl)-3-{1-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 464990
• Molecular Formular: C24H23FN6O2
• Molecular Mass: 446.4768232
• Monoisotopic Mass: 446.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)Nc1cccc(c1)F
• InChI: InChI=1S/C24H23FN6O2/c25-18-2-1-3-19(15-18)28-24(33)29-22-7-11-27-31(22)20-8-12-30(13-9-20)23(32)17-5-4-16-6-10-26-21(16)14-17/h1-7,10-11,14-15,20,26H,8-9,12-13H2,(H2,28,29,33)
• InChIKey: ZRQNDTDUBSQONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-{1-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-{2-[1-(1H-indole-6-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(3-fluorophenyl)-N'-{1-[1-(1H-indol-6-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340918
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9850843
• LogD (pH = 7.4): 2.985097
• Log P: 2.985145
• Molar Refractivity: 135.9052 cm^3
• Polarizability: 46.667118 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.56
• LOG S: -7.59
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4