2-(1H-indol-3-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 586741
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCc1ccnn1C
• InChI: InChI=1S/C16H18N4O/c1-20-13(7-9-19-20)6-8-17-16(21)10-12-11-18-15-5-3-2-4-14(12)15/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,17,21)
• InChIKey: ZPPANEWCAVEJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.535602
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2586651
• LogD (pH = 7.4): 1.2587821
• Log P: 1.2587836
• 摩尔折射率: 93.4299 cm^3
• 极化性: 32.273502 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.75
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5