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

• ChemBase编号: 621859
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1cn(nc1)CC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C23H34N4O2/c1-7-26-14-17(12-25-26)11-24-21(29)8-18-16(4)27(13-15(2)3)19-9-23(5,6)10-20(28)22(18)19/h12,14-15H,7-11,13H2,1-6H3,(H,24,29)
• InChIKey: SIQXLHOQDMWOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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-[(1-ethylpyrazol-4-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.497616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9432566
• LogD (pH = 7.4): 2.9433312
• Log P: 2.9433322
• 摩尔折射率: 128.2224 cm^3
• 极化性: 44.191593 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.78
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7