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

• ChemBase编号: 760864
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C17H23N5/c1-5-22-12-18-19-17(22)11-20(3)10-15-9-14-8-13(2)6-7-16(14)21(15)4/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: OSMFAYQKCHLOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2018269
• LogD (pH = 7.4): 1.9438789
• Log P: 1.9697051
• 摩尔折射率: 92.2585 cm^3
• 极化性: 35.26392 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.77
• LOG S: -2.73
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5