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

• ChemBase编号: 659502
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(CC(=O)N(Cc2cn(nc2)C)CCOC)sc(nc1C)C
• Canonical SMILES: COCCN(C(=O)Cc1sc(nc1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H22N4O2S/c1-11-14(22-12(2)17-11)7-15(20)19(5-6-21-4)10-13-8-16-18(3)9-13/h8-9H,5-7,10H2,1-4H3
• InChIKey: UJJAEIRVBWXSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4004679
• LogD (pH = 7.4): 0.40240365
• Log P: 0.4024284
• 摩尔折射率: 97.5654 cm^3
• 极化性: 32.782043 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.88
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7