2-(1H-indazol-3-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 391050
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: n1c(CC(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O3/c1-28-19-10-4-5-11-20(19)29-22-15(7-6-12-23-22)14-24-21(27)13-18-16-8-2-3-9-17(16)25-26-18/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: AAKQJNZNFTZYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1H-indazol-3-yl)-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.712025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1804492
• LogD (pH = 7.4): 3.1804924
• Log P: 3.1805139
• 摩尔折射率: 109.2008 cm^3
• 极化性: 42.91324 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.85
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6