[(5-chloro-3-methyl-1H-indol-2-yl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 573292
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C17H22ClN5/c1-4-7-23-11-19-21-17(23)10-22(3)9-16-12(2)14-8-13(18)5-6-15(14)20-16/h5-6,8,11,20H,4,7,9-10H2,1-3H3
• InChIKey: DEMJTOSHBYNXMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.652039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0560637
• LogD (pH = 7.4): 2.8431945
• Log P: 2.872596
• 摩尔折射率: 96.6906 cm^3
• 极化性: 37.17881 Å^3
• 极化表面积: 49.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.76
• 极化表面积: 49.74 Å^2