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

• ChemBase编号: 562897
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc(sc2)CCC)CC1)C)CC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-6-15-11-14(12-25-15)17(23)21-9-7-13(8-10-21)16-19-20(3)18(24)22(16)5-2/h11-13H,4-10H2,1-3H3
• InChIKey: POQXXFNSTUOOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(5-propyl-3-thienyl)carbonyl]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): 3.1274362
• LogD (pH = 7.4): 3.1274364
• Log P: 3.1274364
• 摩尔折射率: 99.6627 cm^3
• 极化性: 37.343586 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5