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

• ChemBase编号: 821085
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(C(NC(=O)CSc2ccncc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C)CSc1ccncc1
• InChI: InChI=1S/C14H18N4OS/c1-9(14-10(2)17-18-11(14)3)16-13(19)8-20-12-4-6-15-7-5-12/h4-7,9H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: VHXSJHGEVWHNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.75118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63866335
• LogD (pH = 7.4): 0.74181336
• Log P: 0.74333704
• 摩尔折射率: 82.0711 cm^3
• 极化性: 30.976831 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.86
• LOG S: -2.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5