N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 416515
• Molecular Formular: C23H19N5O2
• Molecular Mass: 397.42926
• Monoisotopic Mass: 397.15387487
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C23H19N5O2/c29-23(16-5-7-18(8-6-16)28-12-2-9-27-28)26-14-19-13-17-3-1-4-20(22(17)30-19)21-15-24-10-11-25-21/h1-12,15,19H,13-14H2,(H,26,29)
• InChIKey: ZFEPHLTZLPVJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4747562
• LogD (pH = 7.4): 2.4748158
• Log P: 2.4748168
• Molar Refractivity: 112.3772 cm^3
• Polarizability: 44.474052 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.26
• LOG S: -5.91
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5