N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 787364
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(s1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H19N3O2S/c1-19-11-13(10-18-19)12-20(7-8-22-2)17(21)16-9-14-5-3-4-6-15(14)23-16/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: DMUAEMYJXZRDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3849797
• LogD (pH = 7.4): 2.385059
• Log P: 2.38506
• 摩尔折射率: 102.6135 cm^3
• 极化性: 35.560795 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.51
• 极化表面积: 47.36 Å^2