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

• ChemBase编号: 848287
• 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(c2cc(ncc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)Cn1cncn1
• InChI: InChI=1S/C18H24N8/c1-3-26-17(11-25-13-19-12-21-25)22-23-18(26)15-5-8-24(9-6-15)16-4-7-20-14(2)10-16/h4,7,10,12-13,15H,3,5-6,8-9,11H2,1-2H3
• InChIKey: TULFXQNAAQHVQE-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-methylpyridine
• 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-methylpyridine
• 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-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0205938
• LogD (pH = 7.4): -0.8268952
• Log P: 0.42829666
• 摩尔折射率: 113.9915 cm^3
• 极化性: 37.16104 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: 0.74
• LOG S: -2.4
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5