3-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 761268
• Molecular Formular: C20H22ClN5
• Molecular Mass: 367.87518
• Monoisotopic Mass: 367.15637341
• SMILES: c1(n[nH]c(c1)C1CCN(Cc2c(nccc2)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN5/c21-17-6-2-1-5-16(17)19-12-18(24-25-19)14-7-10-26(11-8-14)13-15-4-3-9-23-20(15)22/h1-6,9,12,14H,7-8,10-11,13H2,(H2,22,23)(H,24,25)
• InChIKey: JJLQICKGSWWTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• Synonyms: 3-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67102337
• LogD (pH = 7.4): 2.4760532
• Log P: 3.5170426
• Molar Refractivity: 107.4542 cm^3
• Polarizability: 41.57237 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.2
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4