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

• ChemBase编号: 622511
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(n(c(c1CC(=O)NCc1n[nH]cc1)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCc1n[nH]cc1
• InChI: InChI=1S/C23H32N4O2/c1-15-18(11-21(29)24-14-16-9-10-25-26-16)22-19(12-23(2,3)13-20(22)28)27(15)17-7-5-4-6-8-17/h9-10,17H,4-8,11-14H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: YGOWKXYONRURPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(1-cyclohexyl-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: 13.8952875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0992284
• LogD (pH = 7.4): 3.0992866
• Log P: 3.0992873
• 摩尔折射率: 115.0056 cm^3
• 极化性: 43.546143 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.99
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5