N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 519701
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(c(c1C)C)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-13-14(2)19-21(15(13)3)12-17(22)20(9-10-23-4)11-16-5-7-18-8-6-16/h5-8H,9-12H2,1-4H3
• InChIKey: FMSKYQVIJHYQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.42
• 极化表面积: 60.25 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71182555
• LogD (pH = 7.4): 0.8220288
• Log P: 0.82367676
• 摩尔折射率: 100.9432 cm^3
• 极化性: 34.07182 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7