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

• ChemBase编号: 341426
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2Oc3c(c4ncccc4C)cccc3C2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C27H26N4O2/c1-17-6-5-13-28-25(17)24-8-4-7-21-15-23(33-26(21)24)16-29-27(32)20-9-11-22(12-10-20)31-19(3)14-18(2)30-31/h4-14,23H,15-16H2,1-3H3,(H,29,32)
• InChIKey: WVZCPXBGHZRHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.376476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.517122
• LogD (pH = 7.4): 4.5365887
• Log P: 4.536842
• 摩尔折射率: 129.3165 cm^3
• 极化性: 50.678146 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -8.1
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5