2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 516840
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(ncc(c1)c1cc(C(N(C)C)C)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-12(19(3)4)13-6-5-7-14(8-13)15-9-18-20(10-15)11-16(21)17-2/h5-10,12H,11H2,1-4H3,(H,17,21)
• InChIKey: DAFZWIPJODIEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC传统名: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}pyrazol-1-yl)-N-methylacetamide
• 别名: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.364909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0389788
• LogD (pH = 7.4): -0.6396414
• Log P: 1.3010198
• 摩尔折射率: 95.8626 cm^3
• 极化性: 33.729023 Å^3
• 极化表面积: 50.16 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: 1.11
• LOG S: -2.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5