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

• ChemBase编号: 327339
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(c(sc2)C)CC)CCC1)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H26N4O2S/c1-5-14-12(3)25-11-15(14)17(23)21-9-7-8-13(10-21)16-19-20(4)18(24)22(16)6-2/h11,13H,5-10H2,1-4H3
• InChIKey: ZKIBQOJMXJJTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]piperidin-3-yl}-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): 3.3521965
• LogD (pH = 7.4): 3.3521965
• Log P: 3.3521965
• 摩尔折射率: 100.0259 cm^3
• 极化性: 37.262268 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.56
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4