[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 352344
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(ncnn1CC)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C18H27N5/c1-3-23-18(19-15-20-23)14-21(2)12-16-8-4-5-9-17(16)13-22-10-6-7-11-22/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3
• InChIKey: ZIOXITYOYUWIFC-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-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.24862178
• Log P: 2.1576247
• 摩尔折射率: 107.4501 cm^3
• 极化性: 36.51067 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6403592

Provided by Chembridge

• Log P: 2.13
• LOG S: -2.3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0