1-(adamantan-1-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine

• ChemBase ID: 476517
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: C1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4O/c27-20(21(2-3-21)16-26-5-1-4-23-26)24-6-8-25(9-7-24)22-13-17-10-18(14-22)12-19(11-17)15-22/h1,4-5,17-19H,2-3,6-16H2
• InChIKey: JXWBJQOWDOMQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• Synonyms: 1-(1-adamantyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.73356605
• LogD (pH = 7.4): 0.95428103
• Log P: 2.330312
• Molar Refractivity: 116.3012 cm^3
• Polarizability: 41.21675 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.24
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4