N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-ethylpiperidin-4-yl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 719067
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)CC1CCN(CC1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCN(CC1)CC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H36N4O2/c1-6-22-10-8-18(9-11-22)14-20(25)23(12-13-26-5)15-19-16(3)21-24(7-2)17(19)4/h18H,6-15H2,1-5H3
• InChIKey: UCWPNAVJUOILHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-ethylpiperidin-4-yl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-ethylpiperidin-4-yl)-N-(2-methoxyethyl)acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-ethylpiperidin-4-yl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9841502
• LogD (pH = 7.4): -0.41198054
• Log P: 1.2421962
• 摩尔折射率: 118.3586 cm^3
• 极化性: 40.89808 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9