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

• ChemBase ID: 393383
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(19-6-3-5-18(15-19)16-26-10-4-9-23-26)25-13-11-24(12-14-25)17-20-7-1-2-8-22-20/h1-10,15H,11-14,16-17H2
• InChIKey: LDNPPIALESPNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5360584
• LogD (pH = 7.4): 1.8529646
• Log P: 1.8589636
• Molar Refractivity: 116.4294 cm^3
• Polarizability: 40.018982 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -1.81
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5