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

• ChemBase编号: 333537
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1c(CC(=O)N(CCCc2cn(nc2)C)C)csc1C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N4OS/c1-11-16-13(10-20-11)7-14(19)17(2)6-4-5-12-8-15-18(3)9-12/h8-10H,4-7H2,1-3H3
• InChIKey: DSSZMQRQLWPVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3032132
• LogD (pH = 7.4): 1.304656
• Log P: 1.3046745
• 摩尔折射率: 91.1303 cm^3
• 极化性: 30.306593 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.42
• LOG S: -1.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6