1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 385255
• Molecular Formular: C20H24ClN5O
• Molecular Mass: 385.89046
• Monoisotopic Mass: 385.16693809
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C20H24ClN5O/c1-13-19(21)18(24-23-13)12-26-8-6-14(7-9-26)20-17(11-22-25-20)15-4-3-5-16(10-15)27-2/h3-5,10-11,14H,6-9,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XUVVEEKUNDVQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0597981
• LogD (pH = 7.4): 2.5609376
• Log P: 2.7812173
• Molar Refractivity: 109.5888 cm^3
• Polarizability: 42.429787 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -3.7
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5