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

• ChemBase编号: 718114
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1n(cc(c1)CNC(=O)C(c1ccc(cc1)F)N(C)C)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C17H23FN4O/c1-4-9-22-12-13(11-20-22)10-19-17(23)16(21(2)3)14-5-7-15(18)8-6-14/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: UZCWUDMPQVHSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.046092
• Log P: 2.195681
• 摩尔折射率: 100.1545 cm^3
• 极化性: 33.770535 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.449998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67273086

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1