2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 845121
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: n1(nc(c(c1C)CC(=O)NCC1Oc2c(c3nccnc3)cccc2C1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1nccnc1
• InChI: InChI=1S/C26H25N5O2/c1-17-23(18(2)31(30-17)20-8-4-3-5-9-20)14-25(32)29-15-21-13-19-7-6-10-22(26(19)33-21)24-16-27-11-12-28-24/h3-12,16,21H,13-15H2,1-2H3,(H,29,32)
• InChIKey: WZCLLSOLVDHFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.7
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.785009
• LogD (pH = 7.4): 2.7859023
• Log P: 2.7859135
• 摩尔折射率: 126.1698 cm^3
• 极化性: 50.065845 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.2386675
• 质子受体: 5