3-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase ID: 321200
• Molecular Formular: C23H22FN5O4
• Molecular Mass: 451.4502832
• Monoisotopic Mass: 451.16558243
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)Nc1cccc(c1)F
• InChI: InChI=1S/C23H22FN5O4/c24-16-2-1-3-17(13-16)26-23(31)27-21-6-9-25-29(21)18-7-10-28(11-8-18)22(30)15-4-5-19-20(12-15)33-14-32-19/h1-6,9,12-13,18H,7-8,10-11,14H2,(H2,26,27,31)
• InChIKey: JAAGPHJQFJCXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5095558
• LogD (pH = 7.4): 2.5095685
• Log P: 2.5096166
• Molar Refractivity: 130.5856 cm^3
• Polarizability: 44.031487 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -6.54
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4