N-[1-(5-methyl-4H-1,2,4-triazol-3-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: 760491
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1(c2c(c(c1C)CC(=O)NC(c1nnc([nH]1)C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1nnc([nH]1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-12(2)11-27-14(4)16(20-17(27)9-22(6,7)10-18(20)28)8-19(29)23-13(3)21-24-15(5)25-26-21/h12-13H,8-11H2,1-7H3,(H,23,29)(H,24,25,26)
• InChIKey: PJXXDBMZYWPUJL-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-1-(2-methylpropyl)-4-oxo-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-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-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.255655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8440683
• LogD (pH = 7.4): 1.8441974
• Log P: 1.8447378
• 摩尔折射率: 116.003 cm^3
• 极化性: 43.331978 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: 2.29
• LOG S: -5.62
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5