4-ethyl-1-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 560837
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2sc3c(c2)CCCC3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N4O2S/c1-3-23-17(20-21(2)19(23)25)13-8-10-22(11-9-13)18(24)16-12-14-6-4-5-7-15(14)26-16/h12-13H,3-11H2,1-2H3
• InChIKey: HZZBFJWIVSVMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidin-4-yl]-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): 3.3095713
• LogD (pH = 7.4): 3.3095713
• Log P: 3.3095713
• 摩尔折射率: 102.6858 cm^3
• 极化性: 38.383904 Å^3
• 极化表面积: 56.22 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: 1.23
• LOG S: -2.98
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3