2-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 472761
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(ccc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(n1)C)Cn1cncn1
• InChI: InChI=1S/C19H26N8/c1-3-27-18(12-26-14-20-13-21-26)23-24-19(27)16-7-9-25(10-8-16)11-17-6-4-5-15(2)22-17/h4-6,13-14,16H,3,7-12H2,1-2H3
• InChIKey: DPUXTIYJICKBQX-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)-6-methylpyridine
• 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)-6-methylpyridine
• 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)-6-methylpyridine

理论计算性质

JChem

• LogD (pH = 7.4): -0.02560465
• Log P: 0.34312144
• 摩尔折射率: 117.5834 cm^3
• 极化性: 39.380432 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6733141

Provided by Chembridge

• Log P: 0.23
• LOG S: -1.07
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0