N-(2-methoxyethyl)-2-(pyrrolidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 526428
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1CNCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCNC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-15(13(2)19(3)18-12)11-20(7-8-22-4)16(21)9-14-5-6-17-10-14/h14,17H,5-11H2,1-4H3
• InChIKey: NMLAKCPWMQMVAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4638608
• LogD (pH = 7.4): -3.3693979
• Log P: -0.2210826
• 摩尔折射率: 98.8887 cm^3
• 极化性: 33.540554 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7