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

• ChemBase编号: 605604
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H30N4O2/c1-3-4-11-26-14(2)16(22-19(26)9-6-10-20(22)27)12-21(28)23-13-18-15-7-5-8-17(15)24-25-18/h3-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: VKULIMFYPWXAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.134308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8085163
• LogD (pH = 7.4): 2.8086274
• Log P: 2.8086288
• 摩尔折射率: 111.754 cm^3
• 极化性: 41.55029 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.57
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7