1-(adamantan-1-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase ID: 414800
• Molecular Formular: C20H32N4
• Molecular Mass: 328.49488
• Monoisotopic Mass: 328.26269704
• SMILES: c1(c(n(nc1)C)C)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: Cc1c(CN2CCN(CC2)C23CC4CC(C3)CC(C2)C4)cnn1C
• InChI: InChI=1S/C20H32N4/c1-15-19(13-21-22(15)2)14-23-3-5-24(6-4-23)20-10-16-7-17(11-20)9-18(8-16)12-20/h13,16-18H,3-12,14H2,1-2H3
• InChIKey: JGVCWNKPILFKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-(1-adamantyl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.967426
• LogD (pH = 7.4): 0.038850803
• Log P: 2.4805899
• Molar Refractivity: 110.3207 cm^3
• Polarizability: 38.42712 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -2.48
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3