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

• ChemBase编号: 855979
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(CN(C(=O)CSc2ncccc2)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)CSc1ccccn1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18N4OS/c1-10-12(11(2)17-16-10)8-18(3)14(19)9-20-13-6-4-5-7-15-13/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: ZVZHRPVTVWFAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1392298
• LogD (pH = 7.4): 1.144824
• Log P: 1.1448956
• 摩尔折射率: 82.8625 cm^3
• 极化性: 30.992756 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.01
• LOG S: -3.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5