N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 721400
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-14-7-2-5-11-18(14)27-21-15(8-6-12-22-21)13-23-20(26)19-16-9-3-4-10-17(16)24-25-19/h2-12H,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: IKHXMMJLKKAYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.222829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8712955
• LogD (pH = 7.4): 3.865118
• Log P: 3.8714411
• 摩尔折射率: 103.7274 cm^3
• 极化性: 40.12319 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5