N-[2-(1H-indol-1-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 487755
• 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)c1ccc(cc1)OC)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-27-17-8-6-15(7-9-17)18-14-19(24-23-18)21(26)22-11-13-25-12-10-16-4-2-3-5-20(16)25/h2-10,12,14H,11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ANISRVYIJKHMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2712417
• LogD (pH = 7.4): 3.2676284
• Log P: 3.2713106
• 摩尔折射率: 104.8976 cm^3
• 极化性: 41.958733 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6