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

• ChemBase编号: 782405
• 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(Cn1ncnc1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(Cn1cncn1)C)C
• InChI: InChI=1S/C22H33N5O2/c1-14(2)10-27-16(4)17(21-18(27)8-22(5,6)9-19(21)28)7-20(29)25-15(3)11-26-13-23-12-24-26/h12-15H,7-11H2,1-6H3,(H,25,29)
• InChIKey: WBWBSKYDQBZWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3935893
• LogD (pH = 7.4): 2.3938243
• Log P: 2.3938272
• 摩尔折射率: 126.5431 cm^3
• 极化性: 43.40109 Å^3
• 极化表面积: 81.81 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6