1-(2-chlorophenyl)-3-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 599126
• Molecular Formular: C23H30ClN5O2
• Molecular Mass: 443.9696
• Monoisotopic Mass: 443.20880291
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C23H30ClN5O2/c24-19-9-5-6-10-20(19)26-23(31)27-21-11-14-25-29(21)18-12-15-28(16-13-18)22(30)17-7-3-1-2-4-8-17/h5-6,9-11,14,17-18H,1-4,7-8,12-13,15-16H2,(H2,26,27,31)
• InChIKey: HBDPMPISQNMMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.051558
• LogD (pH = 7.4): 4.0514693
• Log P: 4.0516224
• Molar Refractivity: 134.5398 cm^3
• Polarizability: 46.487885 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: 3.04
• LOG S: -7.12
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4