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

• ChemBase编号: 785333
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)NCCn1nccc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCn1cccn1)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)14-26-16(3)17(21-18(26)12-22(4,5)13-19(21)27)11-20(28)23-8-10-25-9-6-7-24-25/h6-7,9,15H,8,10-14H2,1-5H3,(H,23,28)
• InChIKey: OTPXUPRDCPTUGY-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-1-(2-methylpropyl)-4-oxo-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-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.598448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6636393
• LogD (pH = 7.4): 2.6637702
• Log P: 2.6637719
• 摩尔折射率: 122.9502 cm^3
• 极化性: 42.434715 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: 3.4
• LOG S: -5.63
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6