N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 228068
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12ccn(c1cccc2C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16N4O/c1-19-8-6-12-13(3-2-4-14(12)19)15(20)17-7-5-11-9-16-10-18-11/h2-4,6,8-10H,5,7H2,1H3,(H,16,18)(H,17,20)
• InChIKey: QQOWGSITBBFSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methylindole-4-carboxamide

登记号

• PubChem SID: 164283978
• PubChem CID: 71755185

理论计算性质

• Acid pKa: 13.099361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.50538933
• LogD (pH = 7.4): 1.2424614
• Log P: 1.294488
• 摩尔折射率: 77.7609 cm^3
• 极化性: 30.222403 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds