N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 667314
• 分子式: C18H23ClFN3O
• 平均质量: 351.8461232
• 单一同位素质量: 351.15136827
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(F)cccc1Cl)CC)C)C
• Canonical SMILES: CCN(C(=O)CCc1c(C)nn(c1C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O/c1-5-23(11-15-16(19)7-6-8-17(15)20)18(24)10-9-14-12(2)21-22(4)13(14)3/h6-8H,5,9-11H2,1-4H3
• InChIKey: ZSCANLKZKMEFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2802713
• LogD (pH = 7.4): 3.2827597
• Log P: 3.2827916
• 摩尔折射率: 106.6092 cm^3
• 极化性: 35.832268 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6