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

• ChemBase编号: 457248
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cn(nc1C)C)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-4-27-17(11-26-13-19-12-20-26)21-22-18(27)15-5-7-25(8-6-15)10-16-9-24(3)23-14(16)2/h9,12-13,15H,4-8,10-11H2,1-3H3
• InChIKey: DTELCNCRKGSCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-ethyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7745757
• LogD (pH = 7.4): -1.0004325
• Log P: -0.09281796
• 摩尔折射率: 129.1659 cm^3
• 极化性: 38.862186 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.91
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6