1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 819742
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCN(CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C20H20ClN5O/c21-19-5-4-17(26-8-2-7-23-26)13-18(19)20(27)25-11-9-24(10-12-25)15-16-3-1-6-22-14-16/h1-8,13-14H,9-12,15H2
• InChIKey: NVIPTLRYBJPYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.529446
• LogD (pH = 7.4): 2.2879484
• Log P: 2.3150218
• Molar Refractivity: 106.6021 cm^3
• Polarizability: 40.808216 Å^3
• Polar Surface Area: 54.26 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: 1.4
• LOG S: -1.88
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4