2-(1H-indazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 821440
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(ncc2c1cccc2)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-20(15-25-19-11-5-4-7-16(19)14-24-25)23-13-17-8-6-12-22-21(17)27-18-9-2-1-3-10-18/h1-12,14H,13,15H2,(H,23,26)
• InChIKey: YRXNJXFVISHWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.67869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9161692
• LogD (pH = 7.4): 2.916245
• Log P: 2.916246
• 摩尔折射率: 113.1026 cm^3
• 极化性: 40.407288 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6