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

• ChemBase编号: 601997
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccn1)Cn1cncn1
• InChI: InChI=1S/C18H24N8/c1-2-26-17(12-25-14-19-13-21-25)22-23-18(26)15-6-9-24(10-7-15)11-16-5-3-4-8-20-16/h3-5,8,13-15H,2,6-7,9-12H2,1H3
• InChIKey: CAPRTEBLENLUKX-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}methyl)pyridine
• IUPAC传统名: 2-({4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6996768
• LogD (pH = 7.4): -0.09789863
• Log P: 0.21175127
• 摩尔折射率: 112.9919 cm^3
• 极化性: 37.617332 Å^3
• 极化表面积: 77.55 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: 0
• Log P: -0.23
• LOG S: -0.57
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6