1-(1-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 460867
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(nn1CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1Cn1nc(c(c1C)C(=O)C)C)Cn1cncn1
• InChI: InChI=1S/C15H20N8O/c1-5-22-14(18-13(20-22)6-21-9-16-8-17-21)7-23-11(3)15(12(4)24)10(2)19-23/h8-9H,5-7H2,1-4H3
• InChIKey: OIDGLRXUHMMWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32097
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13116167
• LogD (pH = 7.4): -0.13038488
• Log P: -0.13037495
• 摩尔折射率: 124.0719 cm^3
• 极化性: 32.643703 Å^3
• 极化表面积: 96.31 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: 0.11
• LOG S: -3.0
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 6