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

• ChemBase编号: 845751
• 分子式: C16H27N7O
• 平均质量: 333.43188
• 单一同位素质量: 333.22770852
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ncnn2CC)CC1)C)CC
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H27N7O/c1-4-22-14(19-20(3)16(22)24)10-13-6-8-21(9-7-13)11-15-17-12-18-23(15)5-2/h12-13H,4-11H2,1-3H3
• InChIKey: PCLQDKYJSQYZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6702069
• LogD (pH = 7.4): 0.6767205
• Log P: 0.8153169
• 摩尔折射率: 104.7747 cm^3
• 极化性: 35.123264 Å^3
• 极化表面积: 69.86 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: 0.83
• LOG S: -2.35
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 6