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

• ChemBase编号: 551077
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(n(c(nn1)C1CCN(c2ccncc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cncn1
• InChI: InChI=1S/C16H20N8/c1-22-15(10-24-12-18-11-19-24)20-21-16(22)13-4-8-23(9-5-13)14-2-6-17-7-3-14/h2-3,6-7,11-13H,4-5,8-10H2,1H3
• InChIKey: UQTINGQLQLVLFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0438751
• LogD (pH = 7.4): -0.9007226
• Log P: -0.05988148
• 摩尔折射率: 104.6514 cm^3
• 极化性: 33.564003 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.66
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4