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

• ChemBase编号: 847654
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H28N4O/c1-13-10-8-9-11-16(13)18(21(4)5)19(24)22(6)12-17-14(2)20-23(7)15(17)3/h8-11,18H,12H2,1-7H3
• InChIKey: HHOBJUBJXBUCDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29622567
• LogD (pH = 7.4): 1.9147443
• Log P: 2.2416778
• 摩尔折射率: 110.3446 cm^3
• 极化性: 37.559303 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5