3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 721109
• Molecular Formular: C27H27N5O2
• Molecular Mass: 453.53558
• Monoisotopic Mass: 453.21647513
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C27H27N5O2/c1-16-10-18(3)32(31-16)23-7-5-6-21(12-23)27(33)29-15-24-13-22-11-20(8-9-25(22)34-24)26-19(4)28-14-17(2)30-26/h5-12,14,24H,13,15H2,1-4H3,(H,29,33)
• InChIKey: DTDKLQRZJYXNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0671408
• LogD (pH = 7.4): 3.0684714
• Log P: 3.0684886
• Molar Refractivity: 131.3014 cm^3
• Polarizability: 51.527206 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: 4.49
• LOG S: -8.44
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5