2-(dimethylamino)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 730368
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: COCCN(C(=O)C(c1ccc(cc1)C)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O2/c1-15-6-8-17(9-7-15)18(21(2)3)19(24)23(10-11-25-5)14-16-12-20-22(4)13-16/h6-9,12-13,18H,10-11,14H2,1-5H3
• InChIKey: GKOHHMNKXQRDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.046878602
• LogD (pH = 7.4): 1.5545601
• Log P: 1.8637707
• 摩尔折射率: 111.6469 cm^3
• 极化性: 38.406567 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8