N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 529708
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1(c(cc(n1)C)CNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1cc(nn1C)C)N(C)C
• InChI: InChI=1S/C16H21FN4O/c1-11-8-14(21(4)19-11)10-18-16(22)15(20(2)3)12-6-5-7-13(17)9-12/h5-9,15H,10H2,1-4H3,(H,18,22)
• InChIKey: CFXBLTADHZSBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.944426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05130584
• LogD (pH = 7.4): 1.2472413
• Log P: 1.367722
• 摩尔折射率: 95.3509 cm^3
• 极化性: 31.85605 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: 1.48
• LOG S: -2.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5