N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 752469
• 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]c3c1CCC3)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H32N4O2/c1-5-9-27-14(2)16(22-19(27)11-23(3,4)12-20(22)28)10-21(29)24-13-18-15-7-6-8-17(15)25-26-18/h5-13H2,1-4H3,(H,24,29)(H,25,26)
• InChIKey: ISRNHJIDFNPWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-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: 14.174883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9510138
• LogD (pH = 7.4): 2.951125
• Log P: 2.9511263
• 摩尔折射率: 116.1767 cm^3
• 极化性: 43.38967 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: 3.52
• LOG S: -5.1
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6