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

• ChemBase编号: 855978
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1ccc(SC)cc1)C)C)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H22N4OS/c1-14(23-20(25)12-16-7-9-17(26-3)10-8-16)18-13-22-24(15(18)2)19-6-4-5-11-21-19/h4-11,13-14H,12H2,1-3H3,(H,23,25)
• InChIKey: ADZFDHZOSBAVRF-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-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.133082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4590309
• LogD (pH = 7.4): 3.4591563
• Log P: 3.4591577
• 摩尔折射率: 107.5428 cm^3
• 极化性: 40.648476 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.6
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5