1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclobutan-1-amine

• ChemBase ID: 749447
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(C(=O)C2(N)CCC2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c21-20(9-5-10-20)19(25)24-11-4-8-16(14-24)18-17(13-22-23-18)12-15-6-2-1-3-7-15/h1-3,6-7,13,16H,4-5,8-12,14,21H2,(H,22,23)
• InChIKey: YIWGYZGHWOWXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclobutan-1-amine
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]cyclobutan-1-amine
• Synonyms: (1-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}cyclobutyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5370451
• LogD (pH = 7.4): 1.0480391
• Log P: 2.1819856
• Molar Refractivity: 99.5369 cm^3
• Polarizability: 38.186237 Å^3
• Polar Surface Area: 75.01 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: 2.04
• LOG S: -3.41
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4