N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 340532
• Molecular Formular: C26H24ClN5O2
• Molecular Mass: 473.95406
• Monoisotopic Mass: 473.16185271
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(c4ncccn4)cc(cc3C2)Cl)cc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)
• InChIKey: WWJNRCPAZNWZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0252075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.089792
• LogD (pH = 7.4): 4.0925364
• Log P: 4.0925717
• Molar Refractivity: 153.7025 cm^3
• Polarizability: 50.26269 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -8.0
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6