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

• ChemBase编号: 515789
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(c2nc[nH]n2)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C21H21N5O/c1-3-18-13(2)17-10-14(8-9-19(17)25-18)11-22-21(27)16-7-5-4-6-15(16)20-23-12-24-26-20/h4-10,12,25H,3,11H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: PEQKEOOXBXEMSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829065
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.970647
• LogD (pH = 7.4): 3.9553082
• Log P: 3.9708858
• 摩尔折射率: 118.7197 cm^3
• 极化性: 41.390587 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.61
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5