2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 467862
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1n(cc(c1)C)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCn1ncc(c1)C)C
• InChI: InChI=1S/C16H21FN4O/c1-12-10-19-21(11-12)9-8-18-16(22)15(20(2)3)13-4-6-14(17)7-5-13/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,22)
• InChIKey: XIPBQTZQVMLXJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.545228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38359386
• LogD (pH = 7.4): 1.7573014
• Log P: 1.9070199
• 摩尔折射率: 95.3995 cm^3
• 极化性: 31.939974 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6