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

• ChemBase编号: 463923
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nnc(s1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1nnc(s1)C)C1CCNCC1
• InChI: InChI=1S/C13H20N6OS/c1-3-18-12(10-4-6-14-7-5-10)17-19(13(18)20)8-11-16-15-9(2)21-11/h10,14H,3-8H2,1-2H3
• InChIKey: FEEKSEUMANCJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5-piperidin-4-yl-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: 1
• LogD (pH = 5.5): -3.1785135
• LogD (pH = 7.4): -2.5251129
• Log P: 0.04362994
• 摩尔折射率: 81.8507 cm^3
• 极化性: 30.637503 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.37
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4