N-(propan-2-yl)-2-(pyridin-3-yloxy)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 487101
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)COc1cnccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)COc1cccnc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)21(10-16-13(3)19-20(5)14(16)4)17(22)11-23-15-7-6-8-18-9-15/h6-9,12H,10-11H2,1-5H3
• InChIKey: NRBCNORRKIMBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(pyridin-3-yloxy)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(pyridin-3-yloxy)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(pyridin-3-yloxy)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.513285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90521157
• LogD (pH = 7.4): 0.9720081
• Log P: 0.9729426
• 摩尔折射率: 100.4891 cm^3
• 极化性: 34.05563 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.35
• LOG S: -2.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6