N-[(5-methyl-4H-1,2,4-triazol-3-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: 534413
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nnc([nH]1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc([nH]1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-12(2)11-26-13(3)15(20-16(26)8-21(5,6)9-17(20)27)7-19(28)22-10-18-23-14(4)24-25-18/h12H,7-11H2,1-6H3,(H,22,28)(H,23,24,25)
• InChIKey: QNMQVTVTQUYJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-4H-1,2,4-triazol-3-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-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-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-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.3280945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2752634
• LogD (pH = 7.4): 1.2755142
• Log P: 1.2759736
• 摩尔折射率: 111.5091 cm^3
• 极化性: 41.49397 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: 1.98
• LOG S: -5.17
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5