N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 838899
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1(c(c(cn1)C(NC(=O)CSC)C)C)c1ncccc1
• Canonical SMILES: CSCC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C14H18N4OS/c1-10(17-14(19)9-20-3)12-8-16-18(11(12)2)13-6-4-5-7-15-13/h4-8,10H,9H2,1-3H3,(H,17,19)
• InChIKey: UJUIYAGBZYLUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(methylsulfanyl)acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.095978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6100487
• LogD (pH = 7.4): 1.6101738
• Log P: 1.6101755
• 摩尔折射率: 82.5422 cm^3
• 极化性: 31.079353 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4