N-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylcyclopentanamine

• ChemBase编号: 752199
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(nc(nn1CC)CCOC)CN(C1CCCC1)C
• Canonical SMILES: COCCc1nn(c(n1)CN(C1CCCC1)C)CC
• InChI: InChI=1S/C14H26N4O/c1-4-18-14(15-13(16-18)9-10-19-3)11-17(2)12-7-5-6-8-12/h12H,4-11H2,1-3H3
• InChIKey: RJAQGSSRJPDLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylcyclopentanamine
• IUPAC传统名: N-{[2-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methylcyclopentanamine
• 别名: N-{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylcyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.030604536
• LogD (pH = 7.4): 1.5679085
• Log P: 1.8707798
• 摩尔折射率: 88.9442 cm^3
• 极化性: 29.680376 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7