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

• ChemBase编号: 749026
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c(N(C)C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1N(C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H30N4O2/c1-7-24-16(3)18(15(2)21-24)14-23(12-13-26-6)20(25)17-10-8-9-11-19(17)22(4)5/h8-11H,7,12-14H2,1-6H3
• InChIKey: ZBNBVAGOFBFLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.170111
• LogD (pH = 7.4): 2.1723506
• Log P: 2.1723793
• 摩尔折射率: 118.4077 cm^3
• 极化性: 39.567314 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8