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

• ChemBase编号: 843432
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n(ncc1)C(C)C)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)21-16(7-9-19-21)17(22)20-12(3)13-4-5-15-14(10-13)6-8-18-15/h4-12,18H,1-3H3,(H,20,22)
• InChIKey: NMPMPFQKIGFSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.408603
• LogD (pH = 7.4): 2.4086163
• Log P: 2.4086165
• 摩尔折射率: 98.0993 cm^3
• 极化性: 33.903126 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.94
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4