N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 622637
• 分子式: C19H21N5O2S2
• 平均质量: 415.53234
• 单一同位素质量: 415.11366694
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)CSc1ccccn1
• InChI: InChI=1S/C19H21N5O2S2/c1-26-15-8-6-14(7-9-15)24-16(22-23-19(24)27-2)10-12-20-17(25)13-28-18-5-3-4-11-21-18/h3-9,11H,10,12-13H2,1-2H3,(H,20,25)
• InChIKey: FZXSPQMQNMSEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.766926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5509155
• LogD (pH = 7.4): 2.5537555
• Log P: 2.553792
• 摩尔折射率: 125.4236 cm^3
• 极化性: 44.29443 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.26
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7