2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine

• ChemBase ID: 678098
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N1(C(=O)c2nccnc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-20(18-13-21-8-9-22-18)25-10-4-7-16(14-25)19-17(12-23-24-19)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,16H,4,7,10-11,14H2,(H,23,24)
• InChIKey: LTWKEORTZFEDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrazine
• Synonyms: 2-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7723945
• LogD (pH = 7.4): 1.7725135
• Log P: 1.772515
• Molar Refractivity: 100.3099 cm^3
• Polarizability: 37.613304 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.03
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4