N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 425389
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-11-9-13-5-3-4-6-15(13)21(11)8-7-18-16(22)10-14-12(2)19-20-17(14)23/h3-6,9H,7-8,10H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: NJHNONHEHICVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9190497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.65402144
• LogD (pH = 7.4): 0.54851675
• Log P: 0.6555743
• 摩尔折射率: 100.025 cm^3
• 极化性: 34.604156 Å^3
• 极化表面积: 75.16 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: 3
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5