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

• ChemBase编号: 697036
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H21N5O2/c1-16-9-17-11-20(31-23(17)21(10-16)22-14-25-7-8-26-22)13-27-24(30)18-12-28-29(15-18)19-5-3-2-4-6-19/h2-10,12,14-15,20H,11,13H2,1H3,(H,27,30)
• InChIKey: CBXHRJOEQIBAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9882298
• LogD (pH = 7.4): 2.9882374
• Log P: 2.988238
• 摩尔折射率: 117.4184 cm^3
• 极化性: 46.244812 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.56
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5