2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 388586
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C21H20N4O2/c1-13-10-17-11-16(7-8-19(17)27-13)21(26)24-14(2)18-12-23-25(15(18)3)20-6-4-5-9-22-20/h4-12,14H,1-3H3,(H,24,26)
• InChIKey: XHOJMNSWKSMTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.795844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.209333
• LogD (pH = 7.4): 3.2094584
• Log P: 3.20946
• 摩尔折射率: 104.7233 cm^3
• 极化性: 39.847622 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.01
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4