N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 823852
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cscc1)C
• Canonical SMILES: O=C(c1ccsc1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H17N3OS/c1-9-12(10(2)15-14-9)4-6-16(3)13(17)11-5-7-18-8-11/h5,7-8H,4,6H2,1-3H3,(H,14,15)
• InChIKey: DECKSYUXBKLDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6965371
• LogD (pH = 7.4): 1.6998872
• Log P: 1.69993
• 摩尔折射率: 74.8318 cm^3
• 极化性: 27.29285 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: 1.76
• LOG S: -2.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4