3-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase ID: 661171
• Molecular Formular: C23H30FN5O2
• Molecular Mass: 427.5150032
• Monoisotopic Mass: 427.23835345
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H30FN5O2/c24-18-8-5-9-19(16-18)26-23(31)27-21-10-13-25-29(21)20-11-14-28(15-12-20)22(30)17-6-3-1-2-4-7-17/h5,8-10,13,16-17,20H,1-4,6-7,11-12,14-15H2,(H2,26,27,31)
• InChIKey: FWVAXNFWDVBVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5902164
• LogD (pH = 7.4): 3.5902314
• Log P: 3.5902796
• Molar Refractivity: 129.9514 cm^3
• Polarizability: 44.277813 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -6.88
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4