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

• ChemBase编号: 671874
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c2cn(nc2)CC(=O)NC)c[nH]c2c1cccc2C
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C15H16N4O/c1-10-4-3-5-12-13(7-17-15(10)12)11-6-18-19(8-11)9-14(20)16-2/h3-8,17H,9H2,1-2H3,(H,16,20)
• InChIKey: QJNSWQFDMJJAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.317442
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5551883
• LogD (pH = 7.4): 1.5552309
• Log P: 1.5552313
• 摩尔折射率: 89.0288 cm^3
• 极化性: 31.8317 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.34
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3