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

• ChemBase编号: 641736
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: n1n(cc(c1)Cl)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCn1ncc(c1)Cl)C
• InChI: InChI=1S/C15H18ClFN4O/c1-20(2)14(11-3-5-13(17)6-4-11)15(22)18-7-8-21-10-12(16)9-19-21/h3-6,9-10,14H,7-8H2,1-2H3,(H,18,22)
• InChIKey: PXGMRAFVJXLMDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47432375
• LogD (pH = 7.4): 1.8479187
• Log P: 1.9976432
• 摩尔折射率: 95.1631 cm^3
• 极化性: 32.12016 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: 2.26
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6