4-ethyl-1-methyl-3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 681436
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2COCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2COCC2)nn(c1=O)C
• InChI: InChI=1S/C16H26N4O3/c1-3-20-14(17-18(2)16(20)22)10-12-4-7-19(8-5-12)15(21)13-6-9-23-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: UZFWCYPCOBUQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(oxolane-3-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(oxolane-3-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27876773
• LogD (pH = 7.4): 0.2787679
• Log P: 0.2787679
• 摩尔折射率: 86.2759 cm^3
• 极化性: 33.04532 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: -1.44
• LOG S: -1.63
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4