N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 226380
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc3n(c1)nnn3)c[nH]2
• InChI: InChI=1S/C17H16N6O2/c1-25-13-3-4-15-14(8-13)11(9-19-15)6-7-18-17(24)12-2-5-16-20-21-22-23(16)10-12/h2-5,8-10,19H,6-7H2,1H3,(H,18,24)
• InChIKey: ZVKDQOKITHOROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

登记号

• PubChem SID: 164282290
• PubChem CID: 71692321

理论计算性质

• Acid pKa: 13.584412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8314738
• LogD (pH = 7.4): 1.8314737
• Log P: 1.831474
• 摩尔折射率: 105.0432 cm^3
• 极化性: 35.363308 Å^3
• 极化表面积: 97.2 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