2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 680475
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)Cc1cc[nH]n1
• InChI: InChI=1S/C16H22N4O/c1-12-7-5-6-8-14(12)15(19(2)3)16(21)20(4)11-13-9-10-17-18-13/h5-10,15H,11H2,1-4H3,(H,17,18)
• InChIKey: XZCCGACKQIORHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.18552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07485934
• LogD (pH = 7.4): 1.5416543
• Log P: 1.8685421
• 摩尔折射率: 84.8652 cm^3
• 极化性: 32.272766 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.85
• LOG S: -2.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5