4-(4-phenyl-1H-pyrazol-5-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 699298
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2N(CC=C)CCC2)CC1)c1ccccc1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-12-25-13-6-9-20(25)22(27)26-14-10-18(11-15-26)21-19(16-23-24-21)17-7-4-3-5-8-17/h2-5,7-8,16,18,20H,1,6,9-15H2,(H,23,24)
• InChIKey: BUDJBLQWTVFXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-(4-phenyl-2H-pyrazol-3-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidine
• Synonyms: 1-(1-allylprolyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4861869
• LogD (pH = 7.4): 2.2068386
• Log P: 2.7222118
• Molar Refractivity: 109.701 cm^3
• Polarizability: 43.09761 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.61
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5