N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 419718
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2[nH]ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H15N5O/c1-8(13-17-9(2)18-19-13)16-14(20)11-4-3-10-5-6-15-12(10)7-11/h3-8,15H,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: AXJQLEHPFLCURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-6-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6983361
• LogD (pH = 7.4): 1.6889038
• Log P: 1.6987501
• 摩尔折射率: 77.039 cm^3
• 极化性: 29.326097 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.66
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3