N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(thiophen-3-yl)acetamide

• ChemBase编号: 492767
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(CN(C(=O)Cc2cscc2)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)Cc1ccsc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N3OS/c1-9-12(10(2)15-14-9)7-16(3)13(17)6-11-4-5-18-8-11/h4-5,8H,6-7H2,1-3H3,(H,14,15)
• InChIKey: QKXHBIUKWPCAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(thiophen-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.042766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3886156
• LogD (pH = 7.4): 1.3913985
• Log P: 1.3914342
• 摩尔折射率: 74.1282 cm^3
• 极化性: 27.488754 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4