1-(cyclopropylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase ID: 691244
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(C(=O)N2CCN(CC3CC3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H22N4O/c23-18(21-12-10-20(11-13-21)14-15-6-7-15)16-4-1-2-5-17(16)22-9-3-8-19-22/h1-5,8-9,15H,6-7,10-14H2
• InChIKey: NUDYSFQWFPXZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• Synonyms: 1-(cyclopropylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21150345
• LogD (pH = 7.4): 1.498222
• Log P: 1.9847536
• Molar Refractivity: 91.2836 cm^3
• Polarizability: 35.046185 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: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.64
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4