2-(3-{1-[3-(piperidin-1-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase ID: 483460
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1c(ccn1CCCN1CCCCC1)c1cc(c2nccnc2)ccc1
• Canonical SMILES: C1CCN(CC1)CCCn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C21H25N5/c1-2-11-25(12-3-1)13-5-14-26-15-8-20(24-26)18-6-4-7-19(16-18)21-17-22-9-10-23-21/h4,6-10,15-17H,1-3,5,11-14H2
• InChIKey: HFRZTEKAMVVFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[3-(piperidin-1-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC Traditional name: 2-(3-{1-[3-(piperidin-1-yl)propyl]pyrazol-3-yl}phenyl)pyrazine
• Synonyms: 2-(3-{1-[3-(1-piperidinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46805796
• LogD (pH = 7.4): 0.6463026
• Log P: 2.960883
• Molar Refractivity: 115.2025 cm^3
• Polarizability: 42.806362 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -3.67
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6