N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 457977
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCSc1[nH]ncn1
• InChI: InChI=1S/C17H21N5OS/c1-10-6-11(2)16-14(7-10)13(12(3)21-16)8-15(23)18-4-5-24-17-19-9-20-22-17/h6-7,9,21H,4-5,8H2,1-3H3,(H,18,23)(H,19,20,22)
• InChIKey: XSXRGNPKYUFBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.819838
• LogD (pH = 7.4): 2.538083
• Log P: 2.8250606
• 摩尔折射率: 99.789 cm^3
• 极化性: 37.979626 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: 2.95
• LOG S: -4.23
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6