4-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridin-2-amine

• ChemBase ID: 752046
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c21-20-14-18(6-9-22-20)25-10-7-16(8-11-25)19-13-17(23-24-19)12-15-4-2-1-3-5-15/h1-6,9,13-14,16H,7-8,10-12H2,(H2,21,22)(H,23,24)
• InChIKey: MVIKBRZCEBFCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5213319
• LogD (pH = 7.4): 1.5753396
• Log P: 3.0122795
• Molar Refractivity: 103.0845 cm^3
• Polarizability: 37.868256 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: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -4.57
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4