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

• ChemBase编号: 633164
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1n(c(c(c1C)CCNC(=O)Cc1nc(sc1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-19-11(3)14(10(2)18-19)6-7-16-15(20)8-13-9-21-12(4)17-13/h9H,5-8H2,1-4H3,(H,16,20)
• InChIKey: MDESQPLYDPCSSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3204757
• LogD (pH = 7.4): 1.3241227
• Log P: 1.3241693
• 摩尔折射率: 96.1224 cm^3
• 极化性: 31.98642 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6