N-[2-(1H-imidazol-4-yl)ethyl]-1-(propan-2-yl)-1H-indole-6-carboxamide

• ChemBase编号: 227488
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c2cc(C(=O)NCCc3nc[nH]c3)ccc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(cc2)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-12(2)21-8-6-13-3-4-14(9-16(13)21)17(22)19-7-5-15-10-18-11-20-15/h3-4,6,8-12H,5,7H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: COWGIGZVOLIPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(propan-2-yl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-isopropylindole-6-carboxamide

登记号

• PubChem SID: 164283398
• PubChem CID: 71754619

理论计算性质

• Acid pKa: 13.096219
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2787724
• LogD (pH = 7.4): 2.0158443
• Log P: 2.0678709
• 摩尔折射率: 86.9283 cm^3
• 极化性: 33.908554 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 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