N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 540497
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C17H17N3OS/c1-19(17(21)9-14-7-8-22-13-14)11-15-10-18-20(12-15)16-5-3-2-4-6-16/h2-8,10,12-13H,9,11H2,1H3
• InChIKey: BAMVJHLGAPQMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8421059
• LogD (pH = 7.4): 2.8421369
• Log P: 2.842137
• 摩尔折射率: 89.0613 cm^3
• 极化性: 34.21568 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: 2.35
• LOG S: -3.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5