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

• ChemBase编号: 598852
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-12-15-6-2-4-8-19(15)25(14)11-10-22-21(27)18-13-17(23-24-18)16-7-3-5-9-20(16)26/h2-9,12-13,26H,10-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: ORUBBCCCPOUIOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816045
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3247614
• LogD (pH = 7.4): 3.3087869
• Log P: 3.3249779
• 摩尔折射率: 105.565 cm^3
• 极化性: 41.81 Å^3
• 极化表面积: 82.94 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: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.16
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5