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

• ChemBase编号: 337985
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(n(c(c1CC(=O)NCc1cn(nc1)CC)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-7-25-13-16(12-24-25)11-23-20(28)8-17-15(4)26(14(2)3)18-9-22(5,6)10-19(27)21(17)18/h12-14H,7-11H2,1-6H3,(H,23,28)
• InChIKey: VLVUTLIWZUPQCP-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-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(1-isopropyl-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: 15.45827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4723363
• LogD (pH = 7.4): 2.472411
• Log P: 2.4724119
• 摩尔折射率: 123.6456 cm^3
• 极化性: 42.350945 Å^3
• 极化表面积: 68.92 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: 1
• Log P: 2.92
• LOG S: -5.78
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4