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

• ChemBase ID: 759373
• Molecular Formular: C20H23FN6OS
• Molecular Mass: 414.4996232
• Monoisotopic Mass: 414.16380861
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C20H23FN6OS/c1-14-22-12-18(29-14)13-26-9-6-17(7-10-26)27-19(5-8-23-27)25-20(28)24-16-4-2-3-15(21)11-16/h2-5,8,11-12,17H,6-7,9-10,13H2,1H3,(H2,24,25,28)
• InChIKey: XGRASNQTZYXSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.024074493
• LogD (pH = 7.4): 1.7401412
• Log P: 2.4440844
• Molar Refractivity: 123.9228 cm^3
• Polarizability: 41.50871 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -5.87
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5