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

• ChemBase编号: 675498
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1cncn1
• InChI: InChI=1S/C17H22N8/c1-23-16(11-25-13-19-12-20-25)21-22-17(23)15-4-7-24(8-5-15)10-14-3-2-6-18-9-14/h2-3,6,9,12-13,15H,4-5,7-8,10-11H2,1H3
• InChIKey: PKRGROPLSYJLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({4-[4-methyl-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): -2.8474889
• LogD (pH = 7.4): -1.0725825
• Log P: -0.22652857
• 摩尔折射率: 108.7655 cm^3
• 极化性: 35.778847 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -0.02
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5