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

• ChemBase编号: 407184
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(c1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)C
• InChI: InChI=1S/C20H27N5O/c1-6-7-25-11-21-24-20(25)15(5)22-18(26)10-16-14(4)23-19-13(3)8-12(2)9-17(16)19/h8-9,11,15,23H,6-7,10H2,1-5H3,(H,22,26)
• InChIKey: TVXLZFCPQFXMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7432706
• LogD (pH = 7.4): 2.7433803
• Log P: 2.7433822
• 摩尔折射率: 106.1769 cm^3
• 极化性: 40.36754 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6