3-ethyl-N-(1H-indol-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 730033
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H16N4O/c1-2-12-8-14(19-18-12)15(20)17-9-10-3-4-13-11(7-10)5-6-16-13/h3-8,16H,2,9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: AIVQDGYPGJTZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.809342
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9267348
• LogD (pH = 7.4): 1.9252392
• Log P: 1.9268885
• 摩尔折射率: 78.5155 cm^3
• 极化性: 30.215279 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 1.43
• LOG S: -2.38
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4