N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 752038
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1nc(c(c1C)C)C)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4O/c1-15-16(2)24-26(17(15)3)14-21(27)25(13-19-8-10-23-11-9-19)12-18-4-6-20(22)7-5-18/h4-11H,12-14H2,1-3H3
• InChIKey: JJWCARHHGYJEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6259792
• LogD (pH = 7.4): 2.7361794
• Log P: 2.7378273
• 摩尔折射率: 114.7287 cm^3
• 极化性: 38.93786 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.98
• LOG S: -3.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6