N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 542070
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12c(n(c(c1CC(=O)NC(c1nnc([nH]1)C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-7-8-26-13(3)15(19-16(26)10-21(5,6)11-17(19)27)9-18(28)22-12(2)20-23-14(4)24-25-20/h12H,7-11H2,1-6H3,(H,22,28)(H,23,24,25)
• InChIKey: KGFYGSUHZYFNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.255599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4790955
• LogD (pH = 7.4): 1.4792246
• Log P: 1.479765
• 摩尔折射率: 111.5314 cm^3
• 极化性: 41.493786 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.68
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4