3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 387717
• 分子式: C15H26N4OS2
• 平均质量: 342.52314
• 单一同位素质量: 342.15480347
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CSCCSC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C15H26N4OS2/c1-3-19-14(16-17(2)15(19)20)12-5-4-6-18(9-12)13-10-21-7-8-22-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: CKZVLPNOUZLTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5812027
• LogD (pH = 7.4): 1.1770582
• Log P: 1.8404444
• 摩尔折射率: 95.6393 cm^3
• 极化性: 36.901028 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.19
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3