N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 795644
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H24N4O/c1-12-6-5-7-17-16(10-21-19(12)17)8-9-20-18(24)11-23-15(4)13(2)14(3)22-23/h5-7,10,21H,8-9,11H2,1-4H3,(H,20,24)
• InChIKey: NMUOUESWXNMXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.569503
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7632449
• LogD (pH = 7.4): 2.7654648
• Log P: 2.7654932
• 摩尔折射率: 108.0426 cm^3
• 极化性: 37.571148 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: 2.98
• LOG S: -4.11
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5