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

• ChemBase编号: 460969
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(ncnn1CC)CN(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCn1ncnc1CN(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C17H25N5/c1-3-22-17(18-14-19-22)13-20(2)11-15-9-10-21(12-15)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3
• InChIKey: WXJKHAHQIPEUPQ-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)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50402135
• LogD (pH = 7.4): 1.9041915
• Log P: 2.0614727
• 摩尔折射率: 102.8216 cm^3
• 极化性: 34.282 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.84
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6