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

• ChemBase编号: 599592
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H26N8/c1-3-26-12-15(10-20-26)11-24-7-4-16(5-8-24)18-22-21-17(23(18)2)13-25-9-6-19-14-25/h6,9-10,12,14,16H,3-5,7-8,11,13H2,1-2H3
• InChIKey: CCMUHUCLSRNBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.849405
• LogD (pH = 7.4): -0.62173754
• Log P: 0.1396775
• 摩尔折射率: 114.3484 cm^3
• 极化性: 37.973705 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.97
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6