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

• ChemBase编号: 519883
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1n[nH]cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H18N4O/c1-3-13-10(2)12-8-11(4-5-14(12)19-13)9-17-16(21)15-6-7-18-20-15/h4-8,19H,3,9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: RHHJRTKLYCSLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424285
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7962835
• LogD (pH = 7.4): 2.7922797
• Log P: 2.7963367
• 摩尔折射率: 83.7625 cm^3
• 极化性: 31.983656 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: 1.89
• LOG S: -2.87
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4