N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 842447
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(ncc(c1)CNC(=O)C(c1cc(F)ccc1)N(C)C)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1cnn(c1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-25(2)20(18-9-6-10-19(22)11-18)21(27)23-12-17-13-24-26(15-17)14-16-7-4-3-5-8-16/h3-11,13,15,20H,12,14H2,1-2H3,(H,23,27)
• InChIKey: YIGRPWXEWMOHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4825535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6225445
• LogD (pH = 7.4): 2.9203494
• Log P: 3.040824
• 摩尔折射率: 115.4945 cm^3
• 极化性: 39.668545 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7