N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 225122
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(nnnc1C)c1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nnnc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N6O/c1-13-22-23-24-25(13)16-8-6-14(7-9-16)19(26)20-11-10-15-12-21-18-5-3-2-4-17(15)18/h2-9,12,21H,10-11H2,1H3,(H,20,26)
• InChIKey: AWVMXMNSTWFREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide

登记号

• PubChem SID: 164281032
• PubChem CID: 56723691

理论计算性质

• Acid pKa: 15.167838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.319947
• LogD (pH = 7.4): 2.3199475
• Log P: 2.3199475
• 摩尔折射率: 101.8628 cm^3
• 极化性: 38.73489 Å^3
• 极化表面积: 88.49 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