N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 847485
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)ccc1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C22H24N6O/c1-5-20-14(3)19-10-13(2)9-17(21(19)24-20)12-23-22(29)16-7-6-8-18(11-16)28-15(4)25-26-27-28/h6-11,24H,5,12H2,1-4H3,(H,23,29)
• InChIKey: JJDNVKKKQXWREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.034566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7802124
• LogD (pH = 7.4): 3.7802129
• Log P: 3.7802129
• 摩尔折射率: 116.8639 cm^3
• 极化性: 44.02644 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.42
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5