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

• ChemBase编号: 365156
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C22H33N5O2/c1-7-9-27-15(3)16(21-17(27)11-22(4,5)12-18(21)28)10-20(29)25(6)13-19-24-23-14-26(19)8-2/h14H,7-13H2,1-6H3
• InChIKey: QVZWTFPCRIIJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5919776
• LogD (pH = 7.4): 1.5920947
• Log P: 1.5920961
• 摩尔折射率: 117.1388 cm^3
• 极化性: 43.328857 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.59
• LOG S: -4.67
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4