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

• ChemBase编号: 449607
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(c1ccc(cc1)C)N(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C(c1ccc(cc1)C)N(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-7-9-17(10-8-14)19(22(4)5)20(26)24(11-12-25)13-18-15(2)21-23(6)16(18)3/h7-10,19,25H,11-13H2,1-6H3
• InChIKey: CGXWTZDQYXOXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36106473
• LogD (pH = 7.4): 1.24234
• Log P: 1.5515758
• 摩尔折射率: 116.6369 cm^3
• 极化性: 40.016354 Å^3
• 极化表面积: 61.6 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: 2.45
• LOG S: -3.91
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7