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

• ChemBase编号: 325700
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(n(c(c1CC(=O)NC(Cn1nccc1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(Cn1cccn1)C
• InChI: InChI=1S/C22H32N4O2/c1-6-9-26-16(3)17(21-18(26)12-22(4,5)13-19(21)27)11-20(28)24-15(2)14-25-10-7-8-23-25/h7-8,10,15H,6,9,11-14H2,1-5H3,(H,24,28)
• InChIKey: GIJJCWICSWHLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-pyrazol-1-yl)propan-2-yl]-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-(pyrazol-1-yl)propan-2-yl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[1-methyl-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: 15.489514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7152421
• LogD (pH = 7.4): 2.7153723
• Log P: 2.715374
• 摩尔折射率: 122.8974 cm^3
• 极化性: 42.434723 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: 3.31
• LOG S: -5.38
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5