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

• ChemBase编号: 782136
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1n[nH]cc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1n[nH]cc1)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)12-25-14(3)16(8-19(27)22-11-15-6-7-23-24-15)20-17(25)9-21(4,5)10-18(20)26/h6-7,13H,8-12H2,1-5H3,(H,22,27)(H,23,24)
• InChIKey: DGPCXWMEEMRBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-pyrazol-3-ylmethyl)-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-(1H-pyrazol-3-ylmethyl)-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-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.896183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.544261
• LogD (pH = 7.4): 2.5443192
• Log P: 2.5443199
• 摩尔折射率: 107.7356 cm^3
• 极化性: 40.592384 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6