1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 459733
• Molecular Formular: C22H28ClN5
• Molecular Mass: 397.94422
• Monoisotopic Mass: 397.2033236
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1)Cl)C
• InChI: InChI=1S/C22H28ClN5/c1-16-20(22(23)27(2)26-16)15-28-12-10-18(11-13-28)21-19(14-24-25-21)9-8-17-6-4-3-5-7-17/h3-7,14,18H,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: PYQDRWBSJFNANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5920844
• LogD (pH = 7.4): 3.289412
• Log P: 3.7467115
• Molar Refractivity: 127.6672 cm^3
• Polarizability: 43.850098 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -6.03
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6