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

• ChemBase编号: 481276
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)CSc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1C)C)C)CSc1ccncc1
• InChI: InChI=1S/C14H18N4OS/c1-11-12(8-16-18(11)3)9-17(2)14(19)10-20-13-4-6-15-7-5-13/h4-8H,9-10H2,1-3H3
• InChIKey: QEBNTIGXEZFYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.833681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44056702
• LogD (pH = 7.4): 0.54125214
• Log P: 0.542744
• 摩尔折射率: 93.1735 cm^3
• 极化性: 30.976673 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5