2-(5-fluoro-2-methylphenyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 552751
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c(ccc(c1)F)C)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H26FN3O/c1-12(2)23(11-18-14(4)21-22(6)15(18)5)19(24)10-16-9-17(20)8-7-13(16)3/h7-9,12H,10-11H2,1-6H3
• InChIKey: XDCTXXBBGGMWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1621032
• LogD (pH = 7.4): 3.1641486
• Log P: 3.1641746
• 摩尔折射率: 106.6634 cm^3
• 极化性: 35.687984 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5