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

• ChemBase编号: 735478
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(CC(=O)NCc2c(Oc3c(C)cccc3)nccc2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H20N4O2/c1-15-7-2-5-11-20(15)28-22-16(8-6-12-23-22)14-24-21(27)13-19-17-9-3-4-10-18(17)25-26-19/h2-12H,13-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: UHJMSWYZROYZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8515334
• LogD (pH = 7.4): 3.851585
• Log P: 3.8516066
• 摩尔折射率: 107.7788 cm^3
• 极化性: 42.17321 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.3
• LOG S: -5.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6