N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 668890
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)CCn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-13-6-7-14(2)20-19(13)17(16(4)23-20)12-18(25)22-15(3)8-11-24-10-5-9-21-24/h5-7,9-10,15,23H,8,11-12H2,1-4H3,(H,22,25)
• InChIKey: CBJNYQOYONCRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.788471
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0588732
• LogD (pH = 7.4): 3.0590076
• Log P: 3.0590093
• 摩尔折射率: 112.6797 cm^3
• 极化性: 39.497356 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.95
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6