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

• ChemBase编号: 505811
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-2-5-13-10-16(21-20-13)17(22)18-9-8-12-11-19-15-7-4-3-6-14(12)15/h3-4,6-7,10-11,19H,2,5,8-9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: ONUKBTDOYNYMGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798249
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6599703
• LogD (pH = 7.4): 2.6584268
• Log P: 2.6601183
• 摩尔折射率: 87.8715 cm^3
• 极化性: 33.906605 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 1.89
• LOG S: -2.98
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 6