N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 417099
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CSc1nc(n[nH]1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C18H23N5OS/c1-5-15-11(3)14-7-10(2)6-13(17(14)21-15)8-19-16(24)9-25-18-20-12(4)22-23-18/h6-7,21H,5,8-9H2,1-4H3,(H,19,24)(H,20,22,23)
• InChIKey: AQGWBDMEWYXLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.612358
• LogD (pH = 7.4): 3.5640023
• Log P: 3.6130261
• 摩尔折射率: 104.1824 cm^3
• 极化性: 39.741886 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6