N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 584142
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-7-8-18(11-22-13)27-20-17(6-5-9-21-20)10-23-19(26)12-25-16(4)14(2)15(3)24-25/h5-9,11H,10,12H2,1-4H3,(H,23,26)
• InChIKey: ZDPJDWFAZSNXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.494991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5161854
• LogD (pH = 7.4): 1.6533402
• Log P: 1.6554186
• 摩尔折射率: 113.9919 cm^3
• 极化性: 39.05222 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.47
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6