N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-difluoro-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 748947
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c(c(c(cc1)OC)F)F)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1F)F)OC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H25F2N3O3/c1-6-24-13(3)15(12(2)22-24)11-23(9-10-26-4)19(25)14-7-8-16(27-5)18(21)17(14)20/h7-8H,6,9-11H2,1-5H3
• InChIKey: LXVNEXSEOJBZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-difluoro-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-difluoro-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-difluoro-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1901295
• LogD (pH = 7.4): 2.1920435
• Log P: 2.1920679
• 摩尔折射率: 110.8751 cm^3
• 极化性: 36.718304 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8