N-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 226183
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O/c1-25-20(13-19(24-25)15-7-3-2-4-8-15)21(26)22-12-11-16-14-23-18-10-6-5-9-17(16)18/h2-10,13-14,23H,11-12H2,1H3,(H,22,26)
• InChIKey: PWRQNEPDOYUGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-phenylpyrazole-3-carboxamide

登记号

• PubChem SID: 164282093
• PubChem CID: 71692150

理论计算性质

• Acid pKa: 14.661448
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.540381
• LogD (pH = 7.4): 3.5403953
• Log P: 3.5403953
• 摩尔折射率: 114.0323 cm^3
• 极化性: 41.24238 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds