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

• ChemBase ID: 843197
• Molecular Formular: C21H24FN7O2
• Molecular Mass: 425.4593632
• Monoisotopic Mass: 425.19755126
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c1-14-12-18(27(2)26-14)20(30)28-10-7-17(8-11-28)29-19(6-9-23-29)25-21(31)24-16-5-3-4-15(22)13-16/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H2,24,25,31)
• InChIKey: XJHVUARTAKIKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3654333
• LogD (pH = 7.4): 1.3655648
• Log P: 1.3656144
• Molar Refractivity: 138.1911 cm^3
• Polarizability: 41.89609 Å^3
• Polar Surface Area: 97.08 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: 1.16
• LOG S: -7.26
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 4