N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 580954
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(cc([nH]1)CN(C(=O)CSc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CSc1ccncc1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-22(18(23)13-24-16-7-9-19-10-8-16)12-15-11-17(21-20-15)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: DSYDPDOCLGLAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1147785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0705156
• LogD (pH = 7.4): 2.1710927
• Log P: 2.1725833
• 摩尔折射率: 97.4495 cm^3
• 极化性: 38.411663 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6