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

• ChemBase编号: 749571
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(s1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17N3OS/c1-3-19(11-12-9-17-18(2)10-12)16(20)15-8-13-6-4-5-7-14(13)21-15/h4-10H,3,11H2,1-2H3
• InChIKey: KLZQYTGXEDTNKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7887633
• LogD (pH = 7.4): 2.7888427
• Log P: 2.7888436
• 摩尔折射率: 96.3186 cm^3
• 极化性: 33.026623 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4