N-[1-(1H-indol-5-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 350303
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H20N4O2/c1-14(15-7-8-19-16(11-15)9-10-22-19)23-21(26)20-12-17(24-25-20)13-27-18-5-3-2-4-6-18/h2-12,14,22H,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: OUPOEFIWWSXRCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1050825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4641032
• LogD (pH = 7.4): 3.4559379
• Log P: 3.4642096
• 摩尔折射率: 104.4197 cm^3
• 极化性: 40.569897 Å^3
• 极化表面积: 82.8 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: 3
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 6