N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 825024
• Molecular Formular: C25H23N5O2
• Molecular Mass: 425.48242
• Monoisotopic Mass: 425.185175
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C25H23N5O2/c1-16-12-26-17(2)23(29-16)22-10-6-7-18-11-21(32-24(18)22)14-27-25(31)19-13-28-30(15-19)20-8-4-3-5-9-20/h3-10,12-13,15,21H,11,14H2,1-2H3,(H,27,31)
• InChIKey: VDPHEKZAQNZKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylpyrazole-4-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.281007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.737534
• LogD (pH = 7.4): 2.7375562
• Log P: 2.737557
• Molar Refractivity: 121.5602 cm^3
• Polarizability: 48.011425 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: 4.0
• LOG S: -7.18
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5