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

• ChemBase编号: 449909
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n(c(c1CC(=O)NCCn1nccc1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCn1cccn1
• InChI: InChI=1S/C21H30N4O2/c1-5-9-25-15(2)16(20-17(25)13-21(3,4)14-18(20)26)12-19(27)22-8-11-24-10-6-7-23-24/h6-7,10H,5,8-9,11-14H2,1-4H3,(H,22,27)
• InChIKey: SLZAEWLYYXQOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrazol-1-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-[2-(pyrazol-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(1H-pyrazol-1-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: 15.55889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2986665
• LogD (pH = 7.4): 2.2987974
• Log P: 2.298799
• 摩尔折射率: 118.4786 cm^3
• 极化性: 40.594604 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.55
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5