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

• ChemBase ID: 316313
• Molecular Formular: C19H22FN7O
• Molecular Mass: 383.4226832
• Monoisotopic Mass: 383.18698658
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN7O/c20-14-2-1-3-15(12-14)23-19(28)24-18-5-9-22-27(18)17-6-10-26(11-7-17)13-16-4-8-21-25-16/h1-5,8-9,12,17H,6-7,10-11,13H2,(H,21,25)(H2,23,24,28)
• InChIKey: IGTOVDFOUFRFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27559072
• LogD (pH = 7.4): 1.7267647
• Log P: 1.9154433
• Molar Refractivity: 117.6548 cm^3
• Polarizability: 38.76479 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -4.76
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5