2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 669689
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CCc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-15-21-19(23-22-15)26-14-18(25)24(13-17-9-5-6-11-20-17)12-10-16-7-3-2-4-8-16/h2-9,11H,10,12-14H2,1H3,(H,21,22,23)
• InChIKey: AYOZBVSYRLWIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.308725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9870932
• LogD (pH = 7.4): 2.9562926
• Log P: 3.0055504
• 摩尔折射率: 104.925 cm^3
• 极化性: 39.790016 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8