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

• ChemBase编号: 630010
• 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(c2cc(nc(c2)C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cc(C)nc(c1)C)Cn1cncn1
• InChI: InChI=1S/C19H26N8/c1-4-27-18(11-26-13-20-12-21-26)23-24-19(27)16-5-7-25(8-6-16)17-9-14(2)22-15(3)10-17/h9-10,12-13,16H,4-8,11H2,1-3H3
• InChIKey: DYKIXFAHAIPICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine
• 别名: 4-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3527975
• LogD (pH = 7.4): -1.0583665
• Log P: 0.5596668
• 摩尔折射率: 118.583 cm^3
• 极化性: 38.923115 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5