[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 329169
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(ncnn1CC)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C16H23N5/c1-4-21-16(17-12-18-21)11-19(2)8-13-5-6-14-9-20(3)10-15(14)7-13/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: QFZMCPMJZATGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1556568
• LogD (pH = 7.4): 1.0025712
• Log P: 1.5030546
• 摩尔折射率: 98.4637 cm^3
• 极化性: 32.81672 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.25
• LOG S: -1.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5