2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine

• ChemBase编号: 759641
• 分子式: C14H24N8
• 平均质量: 304.39396
• 单一同位素质量: 304.21239281
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCN)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)CCN
• InChI: InChI=1S/C14H24N8/c1-2-22-13(9-21-11-16-10-17-21)18-19-14(22)12-3-6-20(7-4-12)8-5-15/h10-12H,2-9,15H2,1H3
• InChIKey: JCYKYAIIVSGWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.054541
• LogD (pH = 7.4): -3.1932425
• Log P: -1.1735051
• 摩尔折射率: 99.0082 cm^3
• 极化性: 32.301296 Å^3
• 极化表面积: 90.68 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.0
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6