1-(2,2-dimethylpropyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 659936
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC(C)(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C)Cn1ncnc1)(C)C
• InChI: InChI=1S/C16H27N7/c1-16(2,3)10-22-7-5-13(6-8-22)15-20-19-14(21(15)4)9-23-12-17-11-18-23/h11-13H,5-10H2,1-4H3
• InChIKey: SQRYGGUYCOTKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.416482
• LogD (pH = 7.4): -0.9514235
• Log P: 0.8889748
• 摩尔折射率: 104.4521 cm^3
• 极化性: 34.447235 Å^3
• 极化表面积: 64.66 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: 1.06
• LOG S: -1.41
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5