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

• ChemBase编号: 535501
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(n(ncc1)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1ccnn1C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C15H16N4O/c1-18-14(6-8-17-18)15(20)16-9-11-19-10-7-12-4-2-3-5-13(12)19/h2-8,10H,9,11H2,1H3,(H,16,20)
• InChIKey: GLOCIBFOZXXESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5195668
• LogD (pH = 7.4): 1.519582
• Log P: 1.5195823
• 摩尔折射率: 88.8862 cm^3
• 极化性: 30.218645 Å^3
• 极化表面积: 51.85 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.6
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4