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

• ChemBase编号: 703036
• 分子式: C21H26N6O2S2
• 平均质量: 458.60014
• 单一同位素质量: 458.1558661
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CSc2ccccn2)nnc1SCCN(C)C
• InChI: InChI=1S/C21H26N6O2S2/c1-26(2)11-12-30-21-25-24-18(27(21)16-7-6-8-17(13-16)29-3)14-23-19(28)15-31-20-9-4-5-10-22-20/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: XRCUHVPBPWETKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.829051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72315556
• LogD (pH = 7.4): 1.0441196
• Log P: 2.0757382
• 摩尔折射率: 138.9465 cm^3
• 极化性: 49.506435 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9