1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-2-ylmethyl)piperazine

• ChemBase ID: 625586
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-2-5-14-12-16(20-19-14)17(23)22-10-8-21(9-11-22)13-15-6-3-4-7-18-15/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,19,20)
• InChIKey: GPEFYEJYWXCJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(5-propyl-2H-pyrazole-3-carbonyl)-4-(pyridin-2-ylmethyl)piperazine
• Synonyms: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(2-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9288273
• LogD (pH = 7.4): 1.2005814
• Log P: 1.2072902
• Molar Refractivity: 90.2977 cm^3
• Polarizability: 34.12076 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -1.34
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5